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

Systemtic Name: (phenylmethyl) (3S)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: benzyl (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]-4-pentynoic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid benzyl ester Formula: C27H30N4O4 MolecularWeight: 474.5515

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Descriptors Computed from Structure

Canonical SMILES:

C#CC(CC(=O)OCC1=CC=CC=C1)NC(=O)CN2CCC3=C(C2=O)C=C(C=C3)N4CCNCC4

Isomeric SMILES

C#C[C@H](CC(=O)OCC1=CC=CC=C1)NC(=O)CN2CCC3=C(C2=O)C=C(C=C3)N4CCNCC4

InChI

InChI=1S/C27H30N4O4/c1-2-22(16-26(33)35-19-20-6-4-3-5-7-20)29-25(32)18-31-13-10-21-8-9-23(17-24(21)27(31)34)30-14-11-28-12-15-30/h1,3-9,17,22,28H,10-16,18-19H2,(H,29,32)/t22-/m1/s1