(3S)-3-({[1-Oxo-7-(1-Piperazinyl)-3,4-Dihydro-2(1H)-Isoquinolinyl]Acetyl}Amino)-4-Pentynoic Acid

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Properties Simple | Detailed

Formula C20H24N4O4
IUPAC Name (3s)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid
Molecular Mass 384.429 g·mol−1
Heat of Formation -338.9 ± 16.7 kJ·mol−1
Dipole Moment 3.37 ± 1.08 D
Volume 462.84 Å 3
Surface Area 398.79 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-3-[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)ethanoylamino]pent-4-ynoic acid
  • (3s)-3-[[1-oxo-2-[1-oxo-7-(1-piperazinyl)-3,4-dihydroisoquinolin-2-yl]ethyl]amino]pent-4-ynoic acid
  • (3s)-3-[[2-(1-keto-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid
  • (3s)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]pent-4-ynoic acid
  • 4-pentynoic acid, 3-(((3,4-dihydro-1-oxo-7-(1-piperazinyl)-2(1h)-isoquinolinyl)acetyl)amino)-, (3s)-
  • l-767679
CAS Number(s)
  • 182198-53-4
InChIKey QTVKUFZTCJLGEJ-OAHLLOKOSA-N
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