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

Systemtic Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-methoxy-2-nitro-phenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxy-2-nitro-anilino)-4-oxo-butanoate CAS Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxy-2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxy-2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-keto-4-(4-methoxy-2-nitro-anilino)butyric acid methyl ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-29-16-7-8-17(18(11-16)24(27)28)22-21(26)19(12-20(25)30-2)23-10-9-14-5-3-4-6-15(14)13-23/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1