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(1S,3aS,4S,7aS)-Ethyl 1-benzyl-2-(4-meth-oxy-benz-yl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexa-hydro-1H-isoindole-4-carboxyl-ate dichloro-methane monosolvate.

ABSTRACT: In the title compound, C(28)H(33)NO(4)·CH(2)Cl(2), the pyrrolidone ring adopts a twisted envelope conformation and the cyclo-hexene has a half-chair conformation. In the crystal, weak C-H⋯O hydrogen bonds link the components into chains along [100].

SUBMITTER: Lin B

PROVIDER: S-EPMC3569834 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

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(1S,3aS,4S,7aS)-Ethyl 1-benzyl-2-(4-meth-oxy-benz-yl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexa-hydro-1H-isoindole-4-carboxyl-ate dichloro-methane monosolvate.

Lin Benguo B Wu Jin-Long JL

Acta crystallographica. Section E, Structure reports online 20130131 Pt 2

In the title compound, C(28)H(33)NO(4)·CH(2)Cl(2), the pyrrolidone ring adopts a twisted envelope conformation and the cyclo-hexene has a half-chair conformation. In the crystal, weak C-H⋯O hydrogen bonds link the components into chains along [100]. ...[more]

PMID: 23424580

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4,4'-Dichloro-2,2'-[(3aR,7aR/3aS,7aS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:Mol-ecules of the the title compound, C(21)H(24)Cl(2)N(2)O(2), are located on a twofold rotation axis, which passes through the C atom linking the two N atoms. Two intra-molecular O-H⋯N hydrogen bonds were observed. In the crystal, non-classical inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into chains along the a axis. The crystal studied was a racemic twin.

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4,4'-Dichloro-3,3',5,5'-tetra-methyl-2,2'-[(3aR,7aR/3aS,7aS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]diphenol.

Project description:In the title compound, C(25)H(32)Cl(2)N(2)O(2), there are two intra-molecular O-H⋯ N hydrogen-bonding inter-actions between the hy-droxy groups on the aromatic rings and the two N atoms of the heterocyclic group. The cyclo-hexane ring adopts a chair conformation and the imidazolidine unit to which it is fused has a twisted envelope conformation. The asymmetric unit comprises one half-mol-ecule which is completed by a twofold rotation axis. A C-H⋯O inter-action is observed in the crystal structure.

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6,7-Dichloro-3-(2,4-dichloro-benz-yl)-quinoxalin-2(1H)-one.

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Project description:The cyclo-hexane ring in the title compound, C(21)H(24)Br(2)N(2)O(2), adopts a chair conformation and the five-membered ring to which it is fused has a twisted envelope conformation. The asymmetric unit contains one half-mol-ecule, which is related to the other half by a twofold rotation axis. The two N atoms of the five-membered ring are linked to the hy-droxy groups by intra-molecular O-H⋯N hydrogen bonds. In the crystal, inter-molecular C-H⋯O and C-H⋯π inter-actions occur.

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(1S,3R)-3-Isobutyl-2,3-dihydro-spiro[benzo[f]isoindole-1,3'-indoline]-2',4,9-trione methanol monosolvate.

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meso-4,4'-Dimeth-oxy-2,2'-{[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-benz-imidazole-1,3-di-yl]bis-(methyl-ene)}diphenol.

Project description:The title compound, C23H30N2O4, a di-Mannich base derived from 4-meth-oxy-phenol and cis-1,2-di-amine-cyclo-hexane, has a perhydro-benzimidazolidine nucleus, in which the cyclo-hexane ring adopts a chair conformation and the heterocyclic ring has a half-chair conformation with a C-N-C-C torsion angles of -48.14 (15) and -14.57 (16)°. The mean plane of the heterocycle makes dihedral angles of 86.29 (6) and 78.92 (6)° with the pendant benzene rings. The mol-ecular structure of the title compound shows the presence of two inter-actions between the N atoms of the imidazolidine ring and the hydroxyl groups through intra-molecular O-H⋯N hydrogen bonds with graph-set motif S(6). The unobserved lone pairs of the N atoms are presumed to be disposed in a syn conformation, being only the second example of an exception to the typical 'rabbit-ears' effect in 1,2-di-amines.

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Chlordiazepoxide dichloro-methane monosolvate.

Project description:In the title compound (systematic name7-chloro-2-methyl-amino-5-phenyl-3H-1,4-benzodiazepine 4-oxide dichloro-meth-ane monosolvate), C(16)H(14)ClN(3)O·CH(2)Cl(2), the seven-membered ring adopts a boat conformation with the CH(2) group as the prow and the two aromatic C atoms as the stern. The dihedral angle between the benzene rings is 75.25 (6)°. The crystal structure features centrosymmetric pairs of chlordiazepoxide mol-ecules linked by pairs of N-H⋯O hydrogen bonds, which generate R(2) (2)(12) loops.

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Novel Synthesis and Pharmacological Characterization of NOP Receptor Agonist 8-[(1S,3aS)-2,3,3a,4,5,6-Hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (Ro 64-6198).

Project description:The nociceptin/orphanin FQ opioid peptide (NOP) receptor is a widely expressed GPCR involved in the modulation of pain, anxiety, and motor behaviors. Dissecting the functional properties of this receptor is limited by the lack of systemically active ligands that are brain permeant. The small molecule NOP receptor-selective, full agonist 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (Ro 64-6198) hydrochloride is an active, brain penetrant ligand, but its difficult and cost-prohibitive synthesis limits its widespread use and availability for animal studies. Here, we detail a more efficient and convenient method of synthesis, and use both in vitro and in vivo pharmacological assays to fully characterize this ligand. Specifically, we characterize the pharmacodynamics of Ro 64-6198 in cAMP and G-protein coupling in vitro and examine, for the first time, the effects of nociceptin/orphanin FQ and Ro 64-6198 in arrestin recruitment assays. Further, we examine the effects of Ro 64-6198 on analgesia, anxiety, and locomotor responses in vivo. This new synthesis and pharmacological characterization provide additional insights into the useful, systemically active, NOP receptor agonist Ro 64-6198.

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(1S,2R,6R,7aS)-1,2,6-Trihy-droxy-hexa-hydro-1H-pyrrolizin-3-one.

Project description:In the title compound, C(7)H(11)NO(4), prepared via a Morita-Baylis-Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11 (9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O-H⋯O and O-H⋯(O,O) hydrogen bonds link the mol-ecules, generating a three-dimensional network. A weak C-H⋯O inter-action also occurs.

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6,7-Bis(bromo-meth-yl)-2,11,18,21,24,27-hexa-oxatetra-cyclo-[26.4.0.0.0]dotriaconta-1(28),4,6,8,12(17),13,15,29,31-nona-ene dichloro-methane monosolvate.

Project description:The title 20-crown-6 unit, C(28)H(30)Br(2)O(6)·CH(2)Cl(2), consisting of three benzo groups and triethyl-ene glycol was prepared from the reaction of 1,2,4,5-tetra-kis-(bromo-meth-yl)benzene and bis-phenol in the presence of sodium hydride. In the crystal, one O atom of the central ethyl-ene glycol in the triethyl-ene glycol unit exhibits an exo conformation as a result of intra-molecular C-H⋯O hydrogen bonds. The crown unit and the solvent mol-ecule are linked by weak C-H⋯O hydrogen bonds.

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