ChemSpider 2D Image | (12aS)-2-[2-(3,4-Dimethoxyphenyl)ethyl]-6-(3-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C31H31N3O4

(12aS)-2-[2-(3,4-Dimethoxyphenyl)ethyl]-6-(3-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC31H31N3O4
  • Average mass509.595 Da
  • Monoisotopic mass509.231445 Da
  • ChemSpider ID17464802

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(12aS)-2-[2-(3,4-Dimethoxyphenyl)ethyl]-6-(3-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12aS)-2-[2-(3,4-Dimethoxyphenyl)ethyl]-6-(3-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12aS)-2-[2-(3,4-Diméthoxyphényl)éthyl]-6-(3-méthylphényl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 2-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,6,7,12,12a-hexahydro-6-(3-methylphenyl)-, (12aS)- [ACD/Index Name]
(12aS)-2-(3,4-dimethoxyphenethyl)-6-(m-tolyl)-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione
956944-39-1 [RN]
MCULE-4877082057
MolPort-001-737-420
STOCK1N-43364

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 762.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±3.0 kJ/mol
    Flash Point: 414.8±32.9 °C
    Index of Refraction: 1.691
    Molar Refractivity: 145.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2405.15
    ACD/KOC (pH 5.5): 9158.36
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2405.15
    ACD/KOC (pH 7.4): 9158.36
    Polar Surface Area: 75 Å2
    Polarizability: 57.8±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 381.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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