methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxo-butanoate CAS Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-keto-4-(2-nitroanilino)butyric acid methyl ester Formula: C20H21N3O5 MolecularWeight: 383.39784

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])N2CCC3=CC=CC=C3C2

Isomeric SMILES

COC(=O)C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C20H21N3O5/c1-28-19(24)12-18(22-11-10-14-6-2-3-7-15(14)13-22)20(25)21-16-8-4-5-9-17(16)23(26)27/h2-9,18H,10-13H2,1H3,(H,21,25)/t18-/m0/s1