NMW

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Summary

Name:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
Formula:C23 H22 N2 O5
Formal charge:0
Molecular weight:406.431 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1
InChIKeyInChI1.03CLPZEFHDKKRVHY-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385COc1cc2CCN([C@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
SMILESCACTVS3.385COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)[C@H](N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
SMILESOpenEye OEToolkits2.0.7COc1cc2c(cc1OC)C(N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
170172
PDB entries from 2020-10-21