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

Systemtic Name: 2-[[1-cyano-7-(2,6-dimethylphenoxy)-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C21H17N3O5 MolecularWeight: 391.37678

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OC2=CC3=C(N=C(C(=C3C=C2)O)C(=O)NCC(=O)O)C#N

Isomeric SMILES

CC1=C(C(=CC=C1)C)OC2=CC3=C(N=C(C(=C3C=C2)O)C(=O)NCC(=O)O)C#N

InChI

InChI=1S/C21H17N3O5/c1-11-4-3-5-12(2)20(11)29-13-6-7-14-15(8-13)16(9-22)24-18(19(14)27)21(28)23-10-17(25)26/h3-8,27H,10H2,1-2H3,(H,23,28)(H,25,26)