ChemSpider 2D Image | tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate | C28H32ClN5O3

tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate

  • Molecular FormulaC28H32ClN5O3
  • Average mass522.038 Da
  • Monoisotopic mass521.219360 Da
  • ChemSpider ID24651588

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Piperazinecarboxylic acid, 4-[(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}-1-piperazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-{(11S)-8-chlor-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-{(11S)-8-Chloro-6-[(R)-hydroxy(1-méthyl-1H-imidazol-5-yl)méthyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}-1-pipérazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
4-{(S)-8-Chloro-6-[(R)-hydroxy-(3-methyl-3H-imidazol-4-yl)-methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}-piperazine-1-carboxylic acid tert-butyl ester
Z96

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 721.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 390.2±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 144.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 31.57
ACD/KOC (pH 5.5): 189.04
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 418.72
ACD/KOC (pH 7.4): 2507.28
Polar Surface Area: 84 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 394.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement