ChemSpider 2D Image | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-cyano-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C23H32N2O4

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-cyano-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC23H32N2O4
  • Average mass400.511 Da
  • Monoisotopic mass400.236206 Da
  • ChemSpider ID30658830

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1S)-1-cyano-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl-(1S)-1-cyan-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
(1S)-1-Cyano-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de (1R,2S,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 1-cyano-3,4-dihydro-6,7-dimethoxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (1S)- [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: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.6±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2570.36
ACD/KOC (pH 5.5): 9604.40
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2570.36
ACD/KOC (pH 7.4): 9604.40
Polar Surface Area: 72 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 347.1±5.0 cm3

Click to predict properties on the Chemicalize site


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