ethyl (3S)-3-(1-oxidanidylpyridin-1-ium-3-yl)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]propanoate

Systemtic Name: ethyl (3S)-3-(1-oxidanidylpyridin-1-ium-3-yl)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]propanoate Openeye Name: ethyl (3S)-3-(1-oxidopyridin-1-ium-3-yl)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoate CAS Name: (3S)-3-(1-oxido-3-pyridin-1-iumyl)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (3S)-3-(1-oxidopyridin-1-ium-3-yl)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoate Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-(1-oxidopyridin-1-ium-3-yl)propionic acid ethyl ester Formula: C25H31N5O5 MolecularWeight: 481.54414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1=C[N+](=CC=C1)[O-])NC(=O)CN2CCC3=C(C2=O)C=C(C=C3)N4CCNCC4

Isomeric SMILES

CCOC(=O)C[C@@H](C1=C[N+](=CC=C1)[O-])NC(=O)CN2CCC3=C(C2=O)C=C(C=C3)N4CCNCC4

InChI

InChI=1S/C25H31N5O5/c1-2-35-24(32)15-22(19-4-3-10-30(34)16-19)27-23(31)17-29-11-7-18-5-6-20(14-21(18)25(29)33)28-12-8-26-9-13-28/h3-6,10,14,16,22,26H,2,7-9,11-13,15,17H2,1H3,(H,27,31)/t22-/m0/s1