ChemSpider 2D Image | 4-(3-{[(4S,4aS,8aS)-4-Hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione | C33H41N3O5

4-(3-{[(4S,4aS,8aS)-4-Hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC33H41N3O5
  • Average mass559.696 Da
  • Monoisotopic mass559.304626 Da
  • ChemSpider ID23039603

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(3-methoxypropyl)-4-[3-[[(4S,4aS,8aS)-octahydro-4-hydroxy-4-phenyl-1(2H)-quinolinyl]carbonyl]-1-piperidinyl]- [ACD/Index Name]
4-(3-{[(4S,4aS,8aS)-4-Hydroxy-4-phenyloctahydro-1(2H)-chinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-(3-{[(4S,4aS,8aS)-4-Hydroxy-4-phényloctahydro-1(2H)-quinoléinyl]carbonyl}-1-pipéridinyl)-2-(3-méthoxypropyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
4-(3-{[(4S,4aS,8aS)-4-Hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4-(3-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(3-methoxypropyl)-1H-isoindole-1,3(2H)-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 756.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.2±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 154.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.26
ACD/KOC (pH 5.5): 3555.08
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 641.38
ACD/KOC (pH 7.4): 3555.80
Polar Surface Area: 90 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 448.2±3.0 cm3

Click to predict properties on the Chemicalize site


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