2-[(1-cyano-4-oxidanyl-6,7-diphenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

Systemtic Name: 2-[(1-cyano-4-oxidanyl-6,7-diphenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid Openeye Name: 2-[(1-cyano-4-hydroxy-6,7-diphenoxy-isoquinoline-3-carbonyl)amino]acetic acid CAS Name: 2-[[(1-cyano-4-hydroxy-6,7-diphenoxy-3-isoquinolinyl)-oxomethyl]amino]acetic acid IUPAC Name: 2-[(1-cyano-4-hydroxy-6,7-diphenoxyisoquinoline-3-carbonyl)amino]acetic acid Traditional Name: 2-[(1-cyano-4-hydroxy-6,7-diphenoxy-isoquinoline-3-carbonyl)amino]acetic acid Formula: C25H17N3O6 MolecularWeight: 455.41898

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC2=C(C=C3C(=C2)C(=NC(=C3O)C(=O)NCC(=O)O)C#N)OC4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)OC2=C(C=C3C(=C2)C(=NC(=C3O)C(=O)NCC(=O)O)C#N)OC4=CC=CC=C4

InChI

InChI=1S/C25H17N3O6/c26-13-19-17-11-20(33-15-7-3-1-4-8-15)21(34-16-9-5-2-6-10-16)12-18(17)24(31)23(28-19)25(32)27-14-22(29)30/h1-12,31H,14H2,(H,27,32)(H,29,30)