ChemSpider 2D Image | (6aS,9aR)-3-Anilino-5-methyl-2-[4-(2-pyridinyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one | C29H27N7O

(6aS,9aR)-3-Anilino-5-methyl-2-[4-(2-pyridinyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one

  • Molecular FormulaC29H27N7O
  • Average mass489.571 Da
  • Monoisotopic mass489.227722 Da
  • ChemSpider ID58910173

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6aS,9aR)-3-Anilino-5-methyl-2-[4-(2-pyridinyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-on [German] [ACD/IUPAC Name]
(6aS,9aR)-3-Anilino-5-methyl-2-[4-(2-pyridinyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one [ACD/IUPAC Name]
(6aS,9aR)-3-Anilino-5-méthyl-2-[4-(2-pyridinyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one [French] [ACD/IUPAC Name]
Cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one, 5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylamino)-2-[[4-(2-pyridinyl)phenyl]methyl]-, (6aS,9aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 725.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.4±35.7 °C
Index of Refraction: 1.763
Molar Refractivity: 143.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 214.46
ACD/KOC (pH 5.5): 1566.93
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.45
ACD/KOC (pH 7.4): 1771.38
Polar Surface Area: 79 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 346.8±7.0 cm3

Click to predict properties on the Chemicalize site


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