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

Systemtic Name: ethyl (3S)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]-3-pyridin-3-yl-propanoate Openeye Name: ethyl (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-(3-pyridyl)propanoate CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]-3-(3-pyridinyl)propanoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoate Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-(3-pyridyl)propionic acid ethyl ester Formula: C25H31N5O4 MolecularWeight: 465.54474

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1=CN=CC=C1)NC(=O)CN2CCC3=C(C2=O)C=C(C=C3)N4CCNCC4

Isomeric SMILES

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

InChI

InChI=1S/C25H31N5O4/c1-2-34-24(32)15-22(19-4-3-8-27-16-19)28-23(31)17-30-11-7-18-5-6-20(14-21(18)25(30)33)29-12-9-26-10-13-29/h3-6,8,14,16,22,26H,2,7,9-13,15,17H2,1H3,(H,28,31)/t22-/m0/s1