IWR

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

Created: 2011-11-03
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count4
Bond Count55
Aromatic Bond Count17
2D diagram of IWR
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Chemical Component Summary

Name4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
Synonyms4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
Systematic Name (OpenEye OEToolkits)n/a
FormulaC25 H19 N3 O3
Molecular Weight409.437
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
SMILESCACTVS3.370O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O
SMILESOpenEye OEToolkits1.7.2c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6
Canonical SMILESCACTVS3.370 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O
Canonical SMILESOpenEye OEToolkits1.7.2 c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
InChIInChI1.03 InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
InChIKeyInChI1.03 ZGSXEXBYLJIOGF-ALFLXDJESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL562310
PubChem 44483163
ChEMBL CHEMBL562310
ChEBI CHEBI:62882