methyl 3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate

Systemtic Name: methyl 3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: methyl 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate CAS Name: 3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]-4-pentynoic acid methyl ester IUPAC Name: methyl 3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: 3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid methyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C#C)NC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3

Isomeric SMILES

COC(=O)CC(C#C)NC(=O)CN1CCC2=C(C1=O)C=C(C=C2)N3CCNCC3

InChI

InChI=1S/C21H26N4O4/c1-3-16(12-20(27)29-2)23-19(26)14-25-9-6-15-4-5-17(13-18(15)21(25)28)24-10-7-22-8-11-24/h1,4-5,13,16,22H,6-12,14H2,2H3,(H,23,26)