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

Systemtic Name: ethyl (2S)-2-azanyl-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]propanoate Openeye Name: ethyl (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoate CAS Name: (2S)-2-amino-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoate Traditional Name: (2S)-2-amino-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propionic acid ethyl ester Formula: C20H29N5O4 MolecularWeight: 403.47536

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CNC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3)N

Isomeric SMILES

CCOC(=O)[C@H](CNC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3)N

InChI

InChI=1S/C20H29N5O4/c1-2-29-20(28)17(21)12-23-18(26)13-25-8-5-14-3-4-15(11-16(14)19(25)27)24-9-6-22-7-10-24/h3-4,11,17,22H,2,5-10,12-13,21H2,1H3,(H,23,26)/t17-/m0/s1