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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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