ChemSpider 2D Image | (1S,12bS)-N,N-Diethyl-3-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-2-oxoethyl)-9-methoxy-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide | C30H40N6O4

(1S,12bS)-N,N-Diethyl-3-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-2-oxoethyl)-9-methoxy-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide

  • Molecular FormulaC30H40N6O4
  • Average mass548.676 Da
  • Monoisotopic mass548.311096 Da
  • ChemSpider ID26643436

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1S,12bS)-N,N-Diethyl-3-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-2-oxoethyl)-9-methoxy-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin-1-carboxamid [German] [ACD/IUPAC Name]
(1S,12bS)-N,N-Diethyl-3-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-2-oxoethyl)-9-methoxy-12b-methyl-4-oxo-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxamide [ACD/IUPAC Name]
(1S,12bS)-N,N-Diéthyl-3-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-2-oxoéthyl)-9-méthoxy-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, 1-[(diethylamino)carbonyl]-1,2,3,4,6,7,12,12b-octahydro-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-12b-methyl-4-oxo-, (1S,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: 857.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 472.2±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 152.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 10.62
ACD/KOC (pH 7.4): 171.88
Polar Surface Area: 113 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 418.9±7.0 cm3

Click to predict properties on the Chemicalize site


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