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

Systemtic Name: ethynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-methoxy-2-nitro-phenyl)amino]-4-oxidanylidene-butanoate Openeye Name: ethynyl (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 ethynyl ester IUPAC Name: ethynyl (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 ethynyl ester Formula: C22H21N3O6 MolecularWeight: 423.41864

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O6/c1-3-31-21(26)13-20(24-11-10-15-6-4-5-7-16(15)14-24)22(27)23-18-9-8-17(30-2)12-19(18)25(28)29/h1,4-9,12,20H,10-11,13-14H2,2H3,(H,23,27)/t20-/m0/s1