Synonyms: LY 215840 | LY-215,840 | LY-215840
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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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2
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Rotatable bonds
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4
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Topological polar surface area
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57.5
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Molecular weight
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395.26
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XLogP
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3.23
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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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CN1CC(CC2C1Cc1cn(c3c1c2ccc3)C(C)C)C(=O)NC1CCCC1O
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Isomeric SMILES
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CN1C[C@@H](CC2[C@H]1Cc1cn(c3c1c2ccc3)C(C)C)C(=O)N[C@H]1CCC[C@H]1O
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InChI
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InChI=1S/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29)/t16-,18?,19+,21-,22-/m1/s1
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InChI Key
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IMSDOBUYDTVEHN-LUKLFJNJSA-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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