ChemSpider 2D Image | (9aR,11R,12aS)-1-{[1-(4-Methoxyphenyl)cyclopropyl]carbonyl}-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one | C33H43N5O4

(9aR,11R,12aS)-1-{[1-(4-Methoxyphenyl)cyclopropyl]carbonyl}-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

  • Molecular FormulaC33H43N5O4
  • Average mass573.726 Da
  • Monoisotopic mass573.331482 Da
  • ChemSpider ID53590562

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(9aR,11R,12aS)-1-{[1-(4-Methoxyphenyl)cyclopropyl]carbonyl}-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-on [German] [ACD/IUPAC Name]
(9aR,11R,12aS)-1-{[1-(4-Methoxyphenyl)cyclopropyl]carbonyl}-11-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one [ACD/IUPAC Name]
(9aR,11R,12aS)-1-{[1-(4-Méthoxyphényl)cyclopropyl]carbonyl}-11-{[4-(2-pyridinyl)-1-pipérazinyl]carbonyl}dodécahydrocyclopenta[b][1,5]diazacycloundécin-9(2H)-one [French] [ACD/IUPAC Name]
Cyclopenta[b][1,5]diazacycloundecin-9(2H)-one, dodecahydro-1-[[1-(4-methoxyphenyl)cyclopropyl]carbonyl]-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: 838.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 461.0±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 158.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.87
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 55.66
Polar Surface Area: 95 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 473.4±3.0 cm3

Click to predict properties on the Chemicalize site


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