ChemSpider 2D Image | 2-Methyl-2-propanyl (3S)-3-({[cis-4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C29H43N3O4

2-Methyl-2-propanyl (3S)-3-({[cis-4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID22880060

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3S)-3-({[cis-4-(Cyclohexylcarbamoyl)cyclohexyl]méthyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3-[[[[cis-4-[(cyclohexylamino)carbonyl]cyclohexyl]methyl]amino]carbonyl]-3,4-dihydro-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
2-Methyl-2-propanyl (3S)-3-({[cis-4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-({[cis-4-(cyclohexylcarbamoyl)cyclohexyl]methyl}carbamoyl)-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
1173687-48-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 722.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.4±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1634.01
ACD/KOC (pH 5.5): 6944.58
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1634.02
ACD/KOC (pH 7.4): 6944.59
Polar Surface Area: 88 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 428.7±5.0 cm3

Click to predict properties on the Chemicalize site


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