ChemSpider 2D Image | 1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-Dimethyl-1,2,3,4,6,7,8,8a-octahydro-5-quinolinyl]methyl}-2-piperidinyl]methyl}-7-methyl-3,4,6,7,8,8a-hexahydro-1(2H)-quinolinyl]ethanone | C30H49N3O

1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-Dimethyl-1,2,3,4,6,7,8,8a-octahydro-5-quinolinyl]methyl}-2-piperidinyl]methyl}-7-methyl-3,4,6,7,8,8a-hexahydro-1(2H)-quinolinyl]ethanone

  • Molecular FormulaC30H49N3O
  • Average mass467.730 Da
  • Monoisotopic mass467.387573 Da
  • ChemSpider ID23302065

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-Dimethyl-1,2,3,4,6,7,8,8a-octahydro-5-chinolinyl]methyl}-2-piperidinyl]methyl}-7-methyl-3,4,6,7,8,8a-hexahydro-1(2H)-chinolinyl]ethanon [German] [ACD/IUPAC Name]
1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-Diméthyl-1,2,3,4,6,7,8,8a-octahydro-5-quinoléinyl]méthyl}-2-pipéridinyl]méthyl}-7-méthyl-3,4,6,7,8,8a-hexahydro-1(2H)-quinoléinyl]éthanone [French] [ACD/IUPAC Name]
1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-Dimethyl-1,2,3,4,6,7,8,8a-octahydro-5-quinolinyl]methyl}-2-piperidinyl]methyl}-7-methyl-3,4,6,7,8,8a-hexahydro-1(2H)-quinolinyl]ethanone [ACD/IUPAC Name]
1-[(7S,8aS)-5-{[(2R,6R)-6-{[(7R,8aS)-1,7-dimethyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl}piperidin-2-yl]methyl}-7-methyl-3,4,6,7,8,8a-hexahydroquinolin-1(2H)-yl]ethanone
Ethanone, 1-[(7S,8aS)-3,4,6,7,8,8a-hexahydro-7-methyl-5-[[(2R,6R)-6-[[(7R,8aS)-1,2,3,4,6,7,8,8a-octahydro-1,7-dimethyl-5-quinolinyl]methyl]-2-piperidinyl]methyl]-1(2H)-quinolinyl]- [ACD/Index Name]
CHEMBL240094
cryptadine B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±25.9 °C
Index of Refraction: 1.567
Molar Refractivity: 141.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 3.04
ACD/KOC (pH 5.5): 5.27
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 6.06
Polar Surface Area: 36 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 432.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement