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

Systemtic Name: (3S)-3-[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid Openeye Name: (3S)-3-[[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid CAS Name: (3S)-3-[[1-oxo-2-[7-(1-piperazinyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]amino]-4-pentynoic acid IUPAC Name: (3S)-3-[[2-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Traditional Name: (3S)-3-[[2-(7-piperazino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Formula: C20H26N4O3 MolecularWeight: 370.44544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O3/c1-2-17(12-20(26)27)22-19(25)14-23-8-5-15-3-4-18(11-16(15)13-23)24-9-6-21-7-10-24/h1,3-4,11,17,21H,5-10,12-14H2,(H,22,25)(H,26,27)/t17-/m1/s1