ChemSpider 2D Image | Methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}(2-pyridinylsulfonyl)amino]methyl}-1-piperidinecarboxylate | C28H33N7O4S

Methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}(2-pyridinylsulfonyl)amino]methyl}-1-piperidinecarboxylate

  • Molecular FormulaC28H33N7O4S
  • Average mass563.671 Da
  • Monoisotopic mass563.231445 Da
  • ChemSpider ID25057501

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Piperidinecarboxylic acid, 4-[[[(3S)-6-cyano-1,2,3,4-tetrahydro-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-quinolinyl](2-pyridinylsulfonyl)amino]methyl]-, methyl ester [ACD/Index Name]
4-{[{(3S)-6-Cyano-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-1,2,3,4-tétrahydro-3-quinoléinyl}(2-pyridinylsulfonyl)amino]méthyl}-1-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}(2-pyridinylsulfonyl)amino]methyl}-1-piperidinecarboxylate [ACD/IUPAC Name]
Methyl 4-{[{(3s)-6-Cyano-1-[(1-Methyl-1h-Imidazol-5-Yl)methyl]-1,2,3,4-Tetrahydroquinolin-3-Yl}(Pyridin-2-Ylsulfonyl)amino]methyl}piperidine-1-Carboxylate
Methyl-4-{[{(3S)-6-cyan-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-chinolinyl}(2-pyridinylsulfonyl)amino]methyl}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
PB9

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

Density: 1.4±0.1 g/cm3
Boiling Point: 818.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 448.7±37.1 °C
Index of Refraction: 1.673
Molar Refractivity: 154.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 6.87
ACD/KOC (pH 5.5): 71.37
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 62.99
ACD/KOC (pH 7.4): 653.94
Polar Surface Area: 133 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 411.7±7.0 cm3

Click to predict properties on the Chemicalize site


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