ChemSpider 2D Image | (3S)-7-Hydroxy-N-{1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C28H39N3O3

(3S)-7-Hydroxy-N-{1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC28H39N3O3
  • Average mass465.628 Da
  • Monoisotopic mass465.299133 Da
  • ChemSpider ID107447313

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S)-7-Hydroxy-N-{1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S)-7-Hydroxy-N-{1-[(3R,4R)-4-(3-hydroxyphényl)-3,4-diméthyl-1-pipéridinyl]-3-méthyl-2-butanyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S)-7-Hydroxy-N-{1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-[1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl]-, (3S)- [ACD/Index Name]
361444-66-8 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 39.61
Polar Surface Area: 85 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 412.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement