ChemSpider 2D Image | 2-Methyl-2-propanyl (8S,8aR)-6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate | C31H38N6O5

2-Methyl-2-propanyl (8S,8aR)-6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC31H38N6O5
  • Average mass574.671 Da
  • Monoisotopic mass574.290344 Da
  • ChemSpider ID4894426

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8S,8aR)-6-Amino-5,7,7-tricyano-8-{3-éthoxy-4-[2-(4-morpholinyl)éthoxy]phényl}-3,7,8,8a-tétrahydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 6-amino-5,7,7-tricyano-8-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-3,7,8,8a-tetrahydro-, 1,1-dimethylethyl ester, (8S,8aR)- [ACD/Index Name]
2-Methyl-2-propanyl (8S,8aR)-6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(8S,8aR)-6-amino-5,7,7-tricyan-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
(8S,8aR)-tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-(2-morpholinoethoxy)phenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
494792-90-4 [RN]
QRFNUAULCZTWRZ-RPLLCQBOSA-N
tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
tert-butyl 6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate

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

AM-807/14146116 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 811.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 118.0±3.0 kJ/mol
    Flash Point: 444.6±34.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 153.8±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 26.86
    ACD/KOC (pH 5.5): 197.94
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 214.58
    ACD/KOC (pH 7.4): 1581.38
    Polar Surface Area: 158 Å2
    Polarizability: 61.0±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 445.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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