ChemSpider 2D Image | (9aR,11R,12aS)-N-(4-Methylbenzyl)-9-oxo-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide | C31H42N6O3

(9aR,11R,12aS)-N-(4-Methylbenzyl)-9-oxo-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide

  • Molecular FormulaC31H42N6O3
  • Average mass546.704 Da
  • Monoisotopic mass546.331848 Da
  • ChemSpider ID53590571

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(9aR,11R,12aS)-N-(4-Methylbenzyl)-9-oxo-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecin-1(2H)-carboxamid [German] [ACD/IUPAC Name]
(9aR,11R,12aS)-N-(4-Methylbenzyl)-9-oxo-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide [ACD/IUPAC Name]
(9aR,11R,12aS)-N-(4-Méthylbenzyl)-9-oxo-11-{[4-(2-pyridinyl)-1-pipérazinyl]carbonyl}dodécahydrocyclopenta[b][1,5]diazacycloundécine-1(2H)-carboxamide [French] [ACD/IUPAC Name]
Cyclopenta[b][1,5]diazacycloundecine-1(2H)-carboxamide, dodecahydro-N-[(4-methylphenyl)methyl]-9-oxo-11-[[4-(2-pyridinyl)-1-piperazinyl]carbonyl]-, (9aR,11R,12aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 859.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 473.3±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 153.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 66.93
Polar Surface Area: 98 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 463.3±3.0 cm3

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