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2IW

Summary
Name:4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide
Synonyms:IWR-2
Formula:C26 H21 N3 O3
Formal charge:0
Formula weight:423.463 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
InChIInChI1.03InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+
InChIKeyInChI1.03BLPUCTSDPCUHQQ-NEAWWFDSSA-N
SMILES_CANONICALCACTVS3.370Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12
SMILESCACTVS3.370Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O)cccc12
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
SMILESOpenEye OEToolkits1.7.6Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6

224931

PDB entries from 2024-09-11

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