ethyl (3S)-3-[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanoylamino]pent-4-ynoate

Systemtic Name: ethyl (3S)-3-[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[1-oxo-2-[7-(1-piperazinyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(7-piperazino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C22H30N4O3 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCOC(=O)C[C@@H](C#C)NC(=O)CN1CCC2=C(C1)C=C(C=C2)N3CCNCC3

InChI

InChI=1S/C22H30N4O3/c1-3-19(14-22(28)29-4-2)24-21(27)16-25-10-7-17-5-6-20(13-18(17)15-25)26-11-8-23-9-12-26/h1,5-6,13,19,23H,4,7-12,14-16H2,2H3,(H,24,27)/t19-/m1/s1