Synonyms: LY 53857 | LY-53,857
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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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5
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Topological polar surface area
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54.7
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Molecular weight
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384.24
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XLogP
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3.31
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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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CC(C(O)C)OC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C(C)C
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Isomeric SMILES
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CC(C(O)C)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
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InChI
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InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
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InChI Key
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JQYLIGHHVGCTPR-LYRPIDSHSA-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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