ChemSpider 2D Image | (8R,8aS)-6-Amino-8-{3-methoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile | C26H30N6O3

(8R,8aS)-6-Amino-8-{3-methoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile

  • Molecular FormulaC26H30N6O3
  • Average mass474.555 Da
  • Monoisotopic mass474.237946 Da
  • ChemSpider ID62492418

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8R,8aS)-6-Amino-8-{3-methoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isochinolintricarbonitril [German] [ACD/IUPAC Name]
(8R,8aS)-6-Amino-8-{3-méthoxy-4-[2-(4-morpholinyl)éthoxy]phényl}-2-méthyl-2,3,8,8a-tétrahydro-5,7,7(1H)-isoquinoléinetricarbonitrile [French] [ACD/IUPAC Name]
(8R,8aS)-6-Amino-8-{3-methoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile [ACD/IUPAC Name]
5,7,7(1H)-Isoquinolinetricarbonitrile, 6-amino-2,3,8,8a-tetrahydro-8-[3-methoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-2-methyl-, (8R,8aS)- [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: 766.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 417.0±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.52
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.51
ACD/KOC (pH 7.4): 181.99
Polar Surface Area: 132 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 361.9±5.0 cm3

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