ChemSpider 2D Image | (13R,13aS)-13-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydro-8H-isoquinolino[3,2-a]isoquinolin-8-one | C32H41N3O4

(13R,13aS)-13-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydro-8H-isoquinolino[3,2-a]isoquinolin-8-one

  • Molecular FormulaC32H41N3O4
  • Average mass531.686 Da
  • Monoisotopic mass531.309692 Da
  • ChemSpider ID62531457

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(13R,13aS)-13-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydro-8H-isochinolino[3,2-a]isochinolin-8-on [German] [ACD/IUPAC Name]
(13R,13aS)-13-[(4-Cyclohexyl-1-pipérazinyl)carbonyl]-2,3-diéthoxy-5,6,13,13a-tétrahydro-8H-isoquinoléino[3,2-a]isoquinoléin-8-one [French] [ACD/IUPAC Name]
(13R,13aS)-13-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydro-8H-isoquinolino[3,2-a]isoquinolin-8-one [ACD/IUPAC Name]
8H-Dibenzo[a,g]quinolizin-8-one, 13-[(4-cyclohexyl-1-piperazinyl)carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydro-, (13R,13aS)- [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: 696.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 151.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 178.01
ACD/KOC (pH 5.5): 719.03
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1734.46
ACD/KOC (pH 7.4): 7006.12
Polar Surface Area: 62 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 424.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement