ChemSpider 2D Image | 2-{2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(2-thienyl)butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C30H43N3O4S

2-{2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(2-thienyl)butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC30H43N3O4S
  • Average mass541.745 Da
  • Monoisotopic mass541.297424 Da
  • ChemSpider ID24655264

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-{2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(2-thienyl)butyl}-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
2-{2-Hydroxy-3-[(3-hydroxy-2-méthylbenzoyl)amino]-4-(2-thiényl)butyl}-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
2-{2-Hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(2-thienyl)butyl}-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(2-thienyl)butyl]- [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: 779.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.3±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 152.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 814.51
ACD/KOC (pH 5.5): 3039.41
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2494.83
ACD/KOC (pH 7.4): 9309.62
Polar Surface Area: 130 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 457.6±3.0 cm3

Click to predict properties on the Chemicalize site


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