ChemSpider 2D Image | (3R)-N-[(2R)-1-[4-(2-Aminophenyl)-1-piperazinyl]-3-(4-chlorophenyl)-1-oxo-2-propanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C29H32ClN5O2

(3R)-N-[(2R)-1-[4-(2-Aminophenyl)-1-piperazinyl]-3-(4-chlorophenyl)-1-oxo-2-propanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC29H32ClN5O2
  • Average mass518.050 Da
  • Monoisotopic mass517.224426 Da
  • ChemSpider ID9447344

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-N-[(2R)-1-[4-(2-Aminophényl)-1-pipérazinyl]-3-(4-chlorophényl)-1-oxo-2-propanyl]-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3R)-N-[(2R)-1-[4-(2-Aminophenyl)-1-piperazinyl]-3-(4-chlorophenyl)-1-oxo-2-propanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
(3R)-N-[(2R)-1-[4-(2-Aminophenyl)-1-piperazinyl]-3-(4-chlorphenyl)-1-oxo-2-propanyl]-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3R)-N-[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
3-Isoquinolinecarboxamide, N-[(1R)-2-[4-(2-aminophenyl)-1-piperazinyl]-1-[(4-chlorophenyl)methyl]-2-oxoethyl]-1,2,3,4-tetrahydro-, (3R)- [ACD/Index Name]
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-2-[4-(2-amino-phenyl)-piperazin-1-yl]-1-(4-chloro-benzyl)-2-oxo-ethyl]-amide
CHEMBL164969

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

Density: 1.3±0.1 g/cm3
Boiling Point: 809.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 443.6±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 145.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.83
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 64.89
ACD/KOC (pH 7.4): 523.79
Polar Surface Area: 91 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 403.1±3.0 cm3

Click to predict properties on the Chemicalize site


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