5-[(3aS,7aS)-1,3-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-ylmethylamino)benzoic acid

Systemtic Name: 5-[(3aS,7aS)-1,3-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-ylmethylamino)benzoic acid Openeye Name: 5-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(3-pyridylmethylamino)benzoic acid CAS Name: 5-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(3-pyridinylmethylamino)benzoic acid IUPAC Name: 5-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-ylmethylamino)benzoic acid Traditional Name: 5-[(3aS,7aS)-1,3-diketo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(3-pyridylmethylamino)benzoic acid Formula: C21H21N3O4 MolecularWeight: 379.40914

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)C(=O)N(C2=O)C3=CC(=C(C=C3)NCC4=CN=CC=C4)C(=O)O

Isomeric SMILES

C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC(=C(C=C3)NCC4=CN=CC=C4)C(=O)O

InChI

InChI=1S/C21H21N3O4/c25-19-15-5-1-2-6-16(15)20(26)24(19)14-7-8-18(17(10-14)21(27)28)23-12-13-4-3-9-22-11-13/h3-4,7-11,15-16,23H,1-2,5-6,12H2,(H,27,28)/t15-,16-/m0/s1