ChemSpider 2D Image | ACT-335827 | C31H38N2O5

ACT-335827

  • Molecular FormulaC31H38N2O5
  • Average mass518.644 Da
  • Monoisotopic mass518.278076 Da
  • ChemSpider ID30774267

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(1S)-1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl]-N-isopropyl-2-phenylacetamid [German] [ACD/IUPAC Name]
(2R)-2-[(1S)-1-(3,4-Diméthoxybenzyl)-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl]-N-isopropyl-2-phénylacétamide [French] [ACD/IUPAC Name]
(2R)-2-[(1S)-1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]-N-isopropyl-2-phenylacetamide [ACD/IUPAC Name]
2(1H)-Isoquinolineacetamide, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-N-(1-methylethyl)-α-phenyl-, (αR,1S)- [ACD/Index Name]
ACT-335827
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenyl-N-propan-2-ylacetamide
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-isopropyl-2-phenyl-acetamide
(R)-2-((S)-1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-isopropyl-2-phenylacetamide
[1354039-86-3] [RN]
1354039-86-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4983
      Orexin Receptors Tocris Bioscience 4983
      Peptide Receptors Tocris Bioscience 4983
      Potent and selective orexin OX1 receptor antagonist (Kb values are 41 and 560 nM for OX1 and OX2 receptors respectively). Elicits anxiolytic effects in vivo. Brain penetrant and orally available. Tocris Bioscience 4983
      Potent and selective OX1 antagonist Tocris Bioscience 4983

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

Density: 1.1±0.1 g/cm3
Boiling Point: 664.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.3±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2397.70
ACD/KOC (pH 5.5): 8917.18
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2610.30
ACD/KOC (pH 7.4): 9707.85
Polar Surface Area: 69 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 453.0±3.0 cm3

Click to predict properties on the Chemicalize site


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