ChemSpider 2D Image | (1S,3R,12bS)-9-Chloro-3-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-N,N-diethyl-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide | C31H41ClN4O3

(1S,3R,12bS)-9-Chloro-3-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-N,N-diethyl-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide

  • Molecular FormulaC31H41ClN4O3
  • Average mass553.135 Da
  • Monoisotopic mass552.286743 Da
  • ChemSpider ID26396103

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,3R,12bS)-9-Chlor-3-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-N,N-diethyl-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin-1-carboxamid [German] [ACD/IUPAC Name]
(1S,3R,12bS)-9-Chloro-3-(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)-N,N-diethyl-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide [ACD/IUPAC Name]
(1S,3R,12bS)-9-Chloro-3-(2-{[2-(1-cyclohexén-1-yl)éthyl]amino}-2-oxoéthyl)-N,N-diéthyl-12b-méthyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine-3-acetamide, 9-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-1-[(diethylamino)carbonyl]-1,2,3,4,6,7,12,12b-octahydro-12b-methyl-4-oxo-, (1S,3R,12bS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 790.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 432.0±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3016.18
ACD/KOC (pH 5.5): 10769.37
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3016.18
ACD/KOC (pH 7.4): 10769.38
Polar Surface Area: 86 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 436.8±5.0 cm3

Click to predict properties on the Chemicalize site


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