ChemSpider 2D Image | Methyl (3S,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate | C31H43N3O8

Methyl (3S,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate

  • Molecular FormulaC31H43N3O8
  • Average mass585.688 Da
  • Monoisotopic mass585.304993 Da
  • ChemSpider ID29404861

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4aS)-1-[2-(3,4-Diméthoxyphényl)éthyl]-3-{2-[4-(éthoxycarbonyl)-1-pipérazinyl]-2-oxoéthyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate de méthyle [French] [ACD/IUPAC Name]
4aH-Cyclohepta[b]pyridine-4a-carboxylic acid, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl]-1,2,3,4,5,6,7,8-octahydro-2-oxo-, methyl ester, (3S,4aS)- [ACD/Index Name]
Methyl (3S,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridine-4a-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-{2-[4-(ethoxycarbonyl)-1-piperazinyl]-2-oxoethyl}-2-oxo-1,2,3,4,5,6,7,8-octahydro-4aH-cyclohepta[b]pyridin-4a-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 753.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 409.4±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 773.33
ACD/KOC (pH 5.5): 4065.29
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 773.33
ACD/KOC (pH 7.4): 4065.32
Polar Surface Area: 115 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 463.9±5.0 cm3

Click to predict properties on the Chemicalize site


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