4-[(4-{[6-Bromo-3-(Methoxycarbonyl)-1-Oxo-4-Phenyl-2(1H)-Isoquinolinyl]Methyl}Phenyl)Amino]-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C28H23BrN2O6
IUPAC Name 4-[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-2-isoquinolyl)methyl]anilino]-4-oxo-butanoic acid
Molecular Mass 563.396 g·mol−1
Heat of Formation -748.0 ± 16.7 kJ·mol−1
Dipole Moment 4.60 ± 1.08 D
Volume 589.59 Å 3
Surface Area 496.44 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy 1.96 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[4-[(6-bromo-3-carbomethoxy-1-keto-4-phenyl-2-isoquinolyl)methyl]phenyl]amino]-4-keto-butyric acid
  • 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-2-isoquinolyl)methyl]phenyl]amino]-4-oxo-butanoic acid
  • 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-2-isoquinolyl)methyl]phenyl]amino]-4-oxobutanoic acid
  • 4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenyl-isoquinolin-2-yl)methyl]phenyl]amino]-4-oxo-butanoic acid
InChIKey UJOQZQKRUNERFC-UHFFFAOYSA-N
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Elements H C O Br N