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SummaryGeometryRelated PDB entries

B37

Summary
Name:4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
Synonyms:[4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon
Formula:C32 H29 N3 O
Formal charge:0
Formula weight:471.592 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline
OpenEye OEToolkits1.5.0[4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl]-(2-phenylquinolin-4-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c2c3ccccc3nc(c1ccccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6
SMILES_CANONICALCACTVS3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
SMILESCACTVS3.341Cc1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)c6ccccc6)ccc2n1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6
SMILESOpenEye OEToolkits1.5.0Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc5c4cccc5)c6ccccc6
InChIInChI1.03InChI=1S/C32H29N3O/c1-22-11-13-26-20-24(12-14-29(26)33-22)19-23-15-17-35(18-16-23)32(36)28-21-31(25-7-3-2-4-8-25)34-30-10-6-5-9-27(28)30/h2-14,20-21,23H,15-19H2,1H3
InChIKeyInChI1.03OZINPIJMBCNUEN-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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