ChemSpider 2D Image | (12bS)-7-(3-Methoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C30H37N3O4

(12bS)-7-(3-Methoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC30H37N3O4
  • Average mass503.633 Da
  • Monoisotopic mass503.278412 Da
  • ChemSpider ID17467320
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(12bS)-7-(3-Methoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12bS)-7-(3-Methoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12bS)-7-(3-Méthoxy-4-propoxyphényl)-12b-méthyl-2-(3-méthylbutyl)-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, 2,3,6,7,12,12b-hexahydro-7-(3-methoxy-4-propoxyphenyl)-12b-methyl-2-(3-methylbutyl)-, (12bS)- [ACD/Index Name]
(12bS)-2-isopentyl-7-(3-methoxy-4-propoxyphenyl)-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956910-78-4 [RN]
ZINC12872846

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 707.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.5±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 144.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1831.57
    ACD/KOC (pH 5.5): 7535.76
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1831.57
    ACD/KOC (pH 7.4): 7535.76
    Polar Surface Area: 75 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 404.3±5.0 cm3

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