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

Systemtic Name: (3S)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-3-(3-pyridyl)propionic acid Formula: C23H27N5O4 MolecularWeight: 437.49158

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)NC(CC(=O)O)C4=CN=CC=C4

Isomeric SMILES

C1CN(C(=O)C2=C1C=CC(=C2)N3CCNCC3)CC(=O)N[C@@H](CC(=O)O)C4=CN=CC=C4

InChI

InChI=1S/C23H27N5O4/c29-21(26-20(13-22(30)31)17-2-1-6-25-14-17)15-28-9-5-16-3-4-18(12-19(16)23(28)32)27-10-7-24-8-11-27/h1-4,6,12,14,20,24H,5,7-11,13,15H2,(H,26,29)(H,30,31)/t20-/m0/s1