(3S)-3-[2-(8-chloranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid

Systemtic Name: (3S)-3-[2-(8-chloranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid Openeye Name: (3S)-3-[[2-(8-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid CAS Name: (3S)-3-[[2-[8-chloro-1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]-1-oxoethyl]amino]-4-pentynoic acid IUPAC Name: (3S)-3-[[2-(8-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Traditional Name: (3S)-3-[[2-(8-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=C(C1=O)C(=C(C=C2)N3CCNCC3)Cl

Isomeric SMILES

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

InChI

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