ChemSpider 2D Image | (1r,3r,5r,7r)-2-({[5-(2,6-Dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)-1H-pyrazol-3-yl]carbonyl}amino)-2-adamantanecarboxylic acid | C39H51N5O6

(1r,3r,5r,7r)-2-({[5-(2,6-Dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)-1H-pyrazol-3-yl]carbonyl}amino)-2-adamantanecarboxylic acid

  • Molecular FormulaC39H51N5O6
  • Average mass685.852 Da
  • Monoisotopic mass685.383911 Da
  • ChemSpider ID21542548

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1r,3r,5r,7r)-2-({[5-(2,6-Dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)-1H-pyrazol-3-yl]carbonyl}amino)-2-adamantancarbonsäure [German] [ACD/IUPAC Name]
(1r,3r,5r,7r)-2-({[5-(2,6-Dimethoxyphenyl)-1-(4-{[3-(dimethylamino)propyl](methyl)carbamoyl}-2-isopropylphenyl)-1H-pyrazol-3-yl]carbonyl}amino)-2-adamantanecarboxylic acid [ACD/IUPAC Name]
Acide (1r,3r,5r,7r)-2-({[5-(2,6-diméthoxyphényl)-1-(4-{[3-(diméthylamino)propyl](méthyl)carbamoyl}-2-isopropylphényl)-1H-pyrazol-3-yl]carbonyl}amino)-2-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-2-carboxylic acid, 2-[[[5-(2,6-dimethoxyphenyl)-1-[4-[[[3-(dimethylamino)propyl]methylamino]carbonyl]-2-(1-methylethyl)phenyl]-1H-pyrazol-3-yl]carbonyl]amino]- [ACD/Index Name]
184162-21-8 [RN]
184162-64-9 [RN]
MFCD03106502
SR 142948A
SR-142948

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 824.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 452.5±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 190.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 11.74
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 11.68
Polar Surface Area: 126 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 530.9±7.0 cm3

Click to predict properties on the Chemicalize site


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