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

Systemtic Name: ethyl (3S)-3-[2-(8-chloranyl-1-oxidanylidene-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(8-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[2-[8-chloro-1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]-1-oxoethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(8-chloro-1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(8-chloro-1-keto-7-piperazino-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C22H27ClN4O4 MolecularWeight: 446.92718

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27ClN4O4/c1-3-16(13-19(29)31-4-2)25-18(28)14-27-10-7-15-5-6-17(21(23)20(15)22(27)30)26-11-8-24-9-12-26/h1,5-6,16,24H,4,7-14H2,2H3,(H,25,28)/t16-/m1/s1