ChemSpider 2D Image | (1S,2R)-2-{[(1S)-5-Methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}cyclohexanecarboxylic acid | C27H30N2O4

(1S,2R)-2-{[(1S)-5-Methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}cyclohexanecarboxylic acid

  • Molecular FormulaC27H30N2O4
  • Average mass446.538 Da
  • Monoisotopic mass446.220551 Da
  • ChemSpider ID35033755

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R)-2-{[(1S)-5-Methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isochinolinyl]carbonyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,2R)-2-{[(1S)-5-Methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1s,2r)-2-{[(1s)-5-Methyl-1-[(1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
Acide (1S,2R)-2-{[(1S)-5-méthyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]-3,4-dihydro-2(1H)-isoquinoléinyl]carbonyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(1S)-1-[(1,3-dihydro-1-oxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-5-methyl-2(1H)-isoquinolinyl]carbonyl]-, (1S,2R)- [ACD/Index Name]
1VX

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.6±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 36.18
ACD/KOC (pH 5.5): 231.20
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 78 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 349.3±3.0 cm3

Click to predict properties on the Chemicalize site


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