2-[[1-cyano-6-(2-ethyl-6-methyl-phenoxy)-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[1-cyano-6-(2-ethyl-6-methyl-phenoxy)-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[1-cyano-6-(2-ethyl-6-methyl-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[1-cyano-6-(2-ethyl-6-methylphenoxy)-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[1-cyano-6-(2-ethyl-6-methylphenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[1-cyano-6-(2-ethyl-6-methyl-phenoxy)-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C22H19N3O5 MolecularWeight: 405.40336

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1OC2=CC3=C(C(=NC(=C3C=C2)C#N)C(=O)NCC(=O)O)O)C

Isomeric SMILES

CCC1=CC=CC(=C1OC2=CC3=C(C(=NC(=C3C=C2)C#N)C(=O)NCC(=O)O)O)C

InChI

InChI=1S/C22H19N3O5/c1-3-13-6-4-5-12(2)21(13)30-14-7-8-15-16(9-14)20(28)19(25-17(15)10-23)22(29)24-11-18(26)27/h4-9,28H,3,11H2,1-2H3,(H,24,29)(H,26,27)