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

Systemtic Name: (3S)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-isoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid Openeye Name: (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-2-isoquinolyl)acetyl]amino]pent-4-ynoic acid CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-2-isoquinolinyl]ethyl]amino]-4-pentynoic acid IUPAC Name: (3S)-3-[[2-(1-oxo-7-piperazin-1-ylisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-2-isoquinolyl)acetyl]amino]pent-4-ynoic acid Formula: C20H22N4O4 MolecularWeight: 382.41308

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CC(CC(=O)O)NC(=O)CN1C=CC2=C(C1=O)C=C(C=C2)N3CCNCC3

Isomeric SMILES

C#C[C@H](CC(=O)O)NC(=O)CN1C=CC2=C(C1=O)C=C(C=C2)N3CCNCC3

InChI

InChI=1S/C20H22N4O4/c1-2-15(11-19(26)27)22-18(25)13-24-8-5-14-3-4-16(12-17(14)20(24)28)23-9-6-21-7-10-23/h1,3-5,8,12,15,21H,6-7,9-11,13H2,(H,22,25)(H,26,27)/t15-/m1/s1