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

Systemtic Name: 2-[[6-(4-chloranyl-2,6-dimethyl-phenoxy)-1-cyano-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[6-(4-chloro-2,6-dimethyl-phenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[6-(4-chloro-2,6-dimethylphenoxy)-1-cyano-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[6-(4-chloro-2,6-dimethylphenoxy)-1-cyano-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[6-(4-chloro-2,6-dimethyl-phenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C21H16ClN3O5 MolecularWeight: 425.82184

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC2=CC3=C(C(=NC(=C3C=C2)C#N)C(=O)NCC(=O)O)O)C)Cl

Isomeric SMILES

CC1=CC(=CC(=C1OC2=CC3=C(C(=NC(=C3C=C2)C#N)C(=O)NCC(=O)O)O)C)Cl

InChI

InChI=1S/C21H16ClN3O5/c1-10-5-12(22)6-11(2)20(10)30-13-3-4-14-15(7-13)19(28)18(25-16(14)8-23)21(29)24-9-17(26)27/h3-7,28H,9H2,1-2H3,(H,24,29)(H,26,27)