methyl (3S)-3-[2-[2-(2-cyanoethyl)-4-oxidanyl-1-oxidanylidene-3H-isoquinolin-4-yl]ethylamino]-3-phenyl-propanoate

Systemtic Name: methyl (3S)-3-[2-[2-(2-cyanoethyl)-4-oxidanyl-1-oxidanylidene-3H-isoquinolin-4-yl]ethylamino]-3-phenyl-propanoate Openeye Name: methyl (3S)-3-[2-[2-(2-cyanoethyl)-4-hydroxy-1-oxo-3H-isoquinolin-4-yl]ethylamino]-3-phenyl-propanoate CAS Name: (3S)-3-[2-[2-(2-cyanoethyl)-4-hydroxy-1-oxo-3H-isoquinolin-4-yl]ethylamino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (3S)-3-[2-[2-(2-cyanoethyl)-4-hydroxy-1-oxo-3H-isoquinolin-4-yl]ethylamino]-3-phenylpropanoate Traditional Name: (3S)-3-[2-[2-(2-cyanoethyl)-4-hydroxy-1-keto-3H-isoquinolin-4-yl]ethylamino]-3-phenyl-propionic acid methyl ester Formula: C24H27N3O4 MolecularWeight: 421.48888

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C1=CC=CC=C1)NCCC2(CN(C(=O)C3=CC=CC=C32)CCC#N)O

Isomeric SMILES

COC(=O)C[C@@H](C1=CC=CC=C1)NCCC2(CN(C(=O)C3=CC=CC=C32)CCC#N)O

InChI

InChI=1S/C24H27N3O4/c1-31-22(28)16-21(18-8-3-2-4-9-18)26-14-12-24(30)17-27(15-7-13-25)23(29)19-10-5-6-11-20(19)24/h2-6,8-11,21,26,30H,7,12,14-17H2,1H3/t21-,24?/m0/s1