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

Systemtic Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-methyl-2-nitro-phenyl)amino]-4-oxidanylidene-butanoate Openeye Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methyl-2-nitro-anilino)-4-oxo-butanoate CAS Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid methyl ester IUPAC Name: methyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methyl-2-nitroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-keto-4-(4-methyl-2-nitro-anilino)butyric acid methyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(CC(=O)OC)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](CC(=O)OC)N2CCC3=CC=CC=C3C2)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-14-7-8-17(18(11-14)24(27)28)22-21(26)19(12-20(25)29-2)23-10-9-15-5-3-4-6-16(15)13-23/h3-8,11,19H,9-10,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1