N-(3-Aminopropyl)-N-[(1R)-1-(3-Benzyl-7-Chloro-4-Oxo-3,4-Dihydro-2-Quinazolinyl)-2-Methylpropyl]-4-Methylbenzamide

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Properties Simple | Detailed

Formula C25H38ClN4O2
IUPAC Name (e)-n-(3-aminopropyl)-n-[(1r)-1-(7-chloro-3-isobutyl-4-oxo-4ah-quinazolin-1-ium-2-yl)-2-methyl-propyl]-2-ethyl-but-2-enamide
Molecular Mass 462.048 g·mol−1
Heat of Formation -140.9 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 625.7 Å 3
Surface Area 461.09 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy 1.85 ± eV
Point Group Symmetry C1
Synonyms
  • ispinesib
  • n-(3-aminopropyl)-n-[(1r)-1-[3-(benzyl)-7-chloro-4-keto-quinazolin-2-yl]-2-methyl-propyl]-4-methyl-benzamide
  • n-(3-aminopropyl)-n-[(1r)-1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
  • n-(3-aminopropyl)-n-[(1r)-1-[7-chloro-4-oxo-3-(phenylmethyl)quinazolin-2-yl]-2-methyl-propyl]-4-methyl-benzamide
  • n-(3-aminopropyl)-n-[(1r)-1-[7-chloro-4-oxo-3-(phenylmethyl)quinazolin-2-yl]-2-methylpropyl]-4-methylbenzamide
InChIKey QJZRFPJCWMNVAV-HHHXNRCGSA-N
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Elements H C N O Cl