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

Systemtic Name: ethynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: ethynyl (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 ethynyl ester IUPAC Name: ethynyl (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 ethynyl ester Formula: C21H19N3O5 MolecularWeight: 393.39266

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19N3O5/c1-2-29-20(25)13-19(23-12-11-15-7-3-4-8-16(15)14-23)21(26)22-17-9-5-6-10-18(17)24(27)28/h1,3-10,19H,11-14H2,(H,22,26)/t19-/m0/s1