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SummaryGeometryRelated PDB entries

BQ0

Summary
Name:(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
Formula:C31 H39 N7 O2
Formal charge:0
Formula weight:541.687 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits2.0.6(3~{R})-4-cyclopentyl-6-[2-(2,4-dimethylphenyl)-5-(4-methylpiperazin-1-yl)carbonyl-1,2,4-triazol-3-yl]-1,3-dimethyl-3~{H}-quinoxalin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC6N(C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c4c(C)cc(cc4)C)ccc5N(C6=O)C
InChIInChI1.03InChI=1S/C31H39N7O2/c1-20-10-12-25(21(2)18-20)38-29(32-28(33-38)31(40)36-16-14-34(4)15-17-36)23-11-13-26-27(19-23)37(24-8-6-7-9-24)22(3)30(39)35(26)5/h10-13,18-19,22,24H,6-9,14-17H2,1-5H3/t22-/m1/s1
InChIKeyInChI1.03XLDSWHQAEWXEHF-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6
SMILESCACTVS3.385C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4)N([C@@H](C(=O)N5C)C)C6CCCC6
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c(c1)C)n2c(nc(n2)C(=O)N3CCN(CC3)C)c4ccc5c(c4)N(C(C(=O)N5C)C)C6CCCC6

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PDB entries from 2024-07-10

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