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

Systemtic Name: ethyl (3S)-3-[2-(1-oxidanylidene-7-piperazin-1-yl-isoquinolin-2-yl)ethanoylamino]pent-4-ynoate Openeye Name: ethyl (3S)-3-[[2-(1-oxo-7-piperazin-1-yl-2-isoquinolyl)acetyl]amino]pent-4-ynoate CAS Name: (3S)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-2-isoquinolinyl]ethyl]amino]-4-pentynoic acid ethyl ester IUPAC Name: ethyl (3S)-3-[[2-(1-oxo-7-piperazin-1-ylisoquinolin-2-yl)acetyl]amino]pent-4-ynoate Traditional Name: (3S)-3-[[2-(1-keto-7-piperazino-2-isoquinolyl)acetyl]amino]pent-4-ynoic acid ethyl ester Formula: C22H26N4O4 MolecularWeight: 410.46624

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O4/c1-3-17(13-21(28)30-4-2)24-20(27)15-26-10-7-16-5-6-18(14-19(16)22(26)29)25-11-8-23-9-12-25/h1,5-7,10,14,17,23H,4,8-9,11-13,15H2,2H3,(H,24,27)/t17-/m1/s1