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SummaryGeometryRelated PDB entries

XKG

Summary
Name:(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
Synonyms:Trequinsin
Formula:C24 H27 N3 O3
Formal charge:0
Formula weight:405.489 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one
OpenEye OEToolkits2.0.7(2~{E})-9,10-dimethoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)OC)CCN3C(=O)N4C)C
InChIInChI1.03InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3/b25-22+
InChIKeyInChI1.03MCMSJVMUSBZUCN-YYDJUVGSSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
SMILESCACTVS3.385COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(cc4CCN3C(=O)N2C)OC)OC)C

223790

PDB entries from 2024-08-14

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