(3S)-3-[2-(6-chloranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid

Systemtic Name: (3S)-3-[2-(6-chloranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid Openeye Name: (3S)-3-[[2-(6-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid CAS Name: (3S)-3-[[2-[6-chloro-1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]-1-oxoethyl]amino]-4-pentynoic acid IUPAC Name: (3S)-3-[[2-(6-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Traditional Name: (3S)-3-[[2-(6-chloro-1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Formula: C20H23ClN4O4 MolecularWeight: 418.87402

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Descriptors Computed from Structure

Canonical SMILES:

C#CC(CC(=O)O)NC(=O)CN1CCC2=CC(=C(C=C2C1=O)N3CCNCC3)Cl

Isomeric SMILES

C#C[C@H](CC(=O)O)NC(=O)CN1CCC2=CC(=C(C=C2C1=O)N3CCNCC3)Cl

InChI

InChI=1S/C20H23ClN4O4/c1-2-14(10-19(27)28)23-18(26)12-25-6-3-13-9-16(21)17(11-15(13)20(25)29)24-7-4-22-5-8-24/h1,9,11,14,22H,3-8,10,12H2,(H,23,26)(H,27,28)/t14-/m1/s1