FGH

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Summary

Name:2,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
Formula:C27 H35 N3 O2
Formal charge:0
Molecular weight:433.586 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
OpenEye OEToolkits1.7.62,7,7-trimethyl-9-[8-(2-methylpropyl)-1-oxidanylidene-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(c45)CC(C)C
InChIInChI1.03InChI=1S/C27H35N3O2/c1-16(2)10-18-12-19(11-17-6-8-28-26(32)24(17)18)30-21-13-27(3,4)14-23(31)25(21)20-7-9-29(5)15-22(20)30/h11-12,16H,6-10,13-15H2,1-5H3,(H,28,32)
InChIKeyInChI1.03JEHITPSPEWPKHP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35
SMILESCACTVS3.385CC(C)Cc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C
SMILESOpenEye OEToolkits1.7.6CC(C)Cc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C
167132
PDB entries from 2020-07-29