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SummaryGeometryRelated PDB entries

U0C

Summary
Name:6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine
Formula:C27 H32 N4 O3
Formal charge:0
Formula weight:460.568 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.76-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H32N4O3/c1-30-16-19-11-20(31-9-7-28-8-10-31)5-6-21(19)23-15-29-14-22(24(23)17-30)18-12-25(32-2)27(34-4)26(13-18)33-3/h5-6,11-15,28H,7-10,16-17H2,1-4H3
InChIKeyInChI1.06YNAFROCLXSLUGD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1Cc2cc(ccc2-c3cncc(c3C1)c4cc(c(c(c4)OC)OC)OC)N5CCNCC5
SMILESOpenEye OEToolkits2.0.7CN1Cc2cc(ccc2-c3cncc(c3C1)c4cc(c(c(c4)OC)OC)OC)N5CCNCC5

222415

数据于2024-07-10公开中

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