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SummaryGeometryRelated PDB entries

0CV

Summary
Name:6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
Formula:C17 H21 N5 O
Formal charge:0
Formula weight:311.382 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
OpenEye OEToolkits1.7.66-methoxy-3,8-dimethyl-4-piperazin-1-yl-1H-pyrazolo[3,4-b]quinoline

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
InChIInChI1.03InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyInChI1.03LRBQTFPUUPFJQW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
SMILESCACTVS3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC

218853

PDB entries from 2024-04-24

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