ChemSpider 2D Image | 2-{[(1S)-2-{[(1R,2S)-2-(1H-Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione | C26H26N6O3

2-{[(1S)-2-{[(1R,2S)-2-(1H-Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC26H26N6O3
  • Average mass470.523 Da
  • Monoisotopic mass470.206635 Da
  • ChemSpider ID35033754

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(1S)-1,2,3,4-tetrahydro-2-[[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl]-1-isoquinolinyl]methyl]- [ACD/Index Name]
2-{[(1S)-2-{[(1R,2S)-2-(1H-Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydro-1-isochinolinyl]methyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[(1S)-2-{[(1R,2S)-2-(1H-Tétrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{[(1S)-2-{[(1R,2S)-2-(1H-Tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(1s)-2-{[(1r,2s)-2-(1h-Tetrazol-5-Yl)cyclohexyl]carbonyl}-1,2,3,4-Tetrahydroisoquinolin-1-Yl]methyl}-1h-Isoindole-1,3(2h)-Dione
1VW

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 396.7±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 18.15
ACD/KOC (pH 5.5): 183.38
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 10.69
Polar Surface Area: 112 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 339.5±3.0 cm3

Click to predict properties on the Chemicalize site


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