Synonyms: (R)-Ro 65-6570
Comment: NOP receptor agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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1
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Rotatable bonds
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2
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Topological polar surface area
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35.58
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Molecular weight
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383.2
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XLogP
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4.52
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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O=C1NCN(C21CCN(CC2)C1Cc2c3c1cccc3ccc2)c1ccccc1
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Isomeric SMILES
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O=C1NCN(C21CCN(CC2)[C@@H]1Cc2c3c1cccc3ccc2)c1ccccc1
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InChI
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InChI=1S/C25H25N3O/c29-24-25(28(17-26-24)20-9-2-1-3-10-20)12-14-27(15-13-25)22-16-19-8-4-6-18-7-5-11-21(22)23(18)19/h1-11,22H,12-17H2,(H,26,29)/t22-/m1/s1
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InChI Key
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BBOAHBVXCYBKLC-JOCHJYFZSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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