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

Systemtic Name: prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2-nitrophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: prop-2-ynyl (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 prop-2-ynyl ester IUPAC Name: prop-2-ynyl (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 propargyl ester Formula: C22H21N3O5 MolecularWeight: 407.41924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21N3O5/c1-2-13-30-21(26)14-20(24-12-11-16-7-3-4-8-17(16)15-24)22(27)23-18-9-5-6-10-19(18)25(28)29/h1,3-10,20H,11-15H2,(H,23,27)/t20-/m0/s1