ChemSpider 2D Image | 6-{[(S)-[1-(Bicyclo[1.1.1]pent-1-yl)-1H-1,2,3-triazol-4-yl](2-methyl-1-oxo-1,2-dihydro-5-isoquinolinyl)methyl]amino}-8-chloro-4-[(2,2-dimethylpropyl)amino]-3-quinolinecarbonitrile | C33H33ClN8O

6-{[(S)-[1-(Bicyclo[1.1.1]pent-1-yl)-1H-1,2,3-triazol-4-yl](2-methyl-1-oxo-1,2-dihydro-5-isoquinolinyl)methyl]amino}-8-chloro-4-[(2,2-dimethylpropyl)amino]-3-quinolinecarbonitrile

  • Molecular FormulaC33H33ClN8O
  • Average mass593.121 Da
  • Monoisotopic mass592.246582 Da
  • ChemSpider ID115009513

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

3-Quinolinecarbonitrile, 6-[[(S)-(1-bicyclo[1.1.1]pent-1-yl-1H-1,2,3-triazol-4-yl)(1,2-dihydro-2-methyl-1-oxo-5-isoquinolinyl)methyl]amino]-8-chloro-4-[(2,2-dimethylpropyl)amino]- [ACD/Index Name]
6-{[(S)-[1-(Bicyclo[1.1.1]pent-1-yl)-1H-1,2,3-triazol-4-yl](2-methyl-1-oxo-1,2-dihydro-5-isochinolinyl)methyl]amino}-8-chlor-4-[(2,2-dimethylpropyl)amino]-3-chinolincarbonitril [German] [ACD/IUPAC Name]
6-{[(S)-[1-(Bicyclo[1.1.1]pent-1-yl)-1H-1,2,3-triazol-4-yl](2-méthyl-1-oxo-1,2-dihydro-5-isoquinoléinyl)méthyl]amino}-8-chloro-4-[(2,2-diméthylpropyl)amino]-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
6-{[(S)-[1-(Bicyclo[1.1.1]pent-1-yl)-1H-1,2,3-triazol-4-yl](2-methyl-1-oxo-1,2-dihydro-5-isoquinolinyl)methyl]amino}-8-chloro-4-[(2,2-dimethylpropyl)amino]-3-quinolinecarbonitrile [ACD/IUPAC Name]
2065153-41-3 [RN]
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
Tilpisertib

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

Density: 1.4±0.1 g/cm3
Boiling Point: 835.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.5±3.0 kJ/mol
Flash Point: 459.3±37.1 °C
Index of Refraction: 1.733
Molar Refractivity: 167.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4348.18
ACD/KOC (pH 5.5): 13988.94
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4351.99
ACD/KOC (pH 7.4): 14001.19
Polar Surface Area: 112 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 418.9±7.0 cm3

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