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

Systemtic Name: (3S)-3-[2-(1-oxidanylidene-7-piperidin-4-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid Openeye Name: (3S)-3-[[2-[1-oxo-7-(4-piperidyl)-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(4-piperidinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]-4-pentynoic acid IUPAC Name: (3S)-3-[[2-(1-oxo-7-piperidin-4-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid Traditional Name: (3S)-3-[[2-[1-keto-7-(4-piperidyl)-3,4-dihydroisoquinolin-2-yl]acetyl]amino]pent-4-ynoic acid Formula: C21H25N3O4 MolecularWeight: 383.4409

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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)C3CCNCC3

Isomeric SMILES

C#C[C@H](CC(=O)O)NC(=O)CN1CCC2=C(C1=O)C=C(C=C2)C3CCNCC3

InChI

InChI=1S/C21H25N3O4/c1-2-17(12-20(26)27)23-19(25)13-24-10-7-15-3-4-16(11-18(15)21(24)28)14-5-8-22-9-6-14/h1,3-4,11,14,17,22H,5-10,12-13H2,(H,23,25)(H,26,27)/t17-/m1/s1