ChemSpider 2D Image | Benzyl (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 | C34H36N6O5

Benzyl (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 FormulaC34H36N6O5
  • Average mass608.687 Da
  • Monoisotopic mass608.274719 Da
  • ChemSpider ID10013034

  • 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 benzyle [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-, phenylmethyl ester, (8S,8aR)- [ACD/Index Name]
Benzyl (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]
Benzyl-(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)-benzyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-(2-morpholinoethoxy)phenyl)-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
1212408-38-2 [RN]
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-{3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
benzyl 6-amino-5,7,7-tricyano-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
SBDIEORNGKOQKE-QCENPCRXSA-N

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

AM-807/14146110 [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: 871.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 126.7±3.0 kJ/mol
    Flash Point: 480.8±34.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 164.6±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 2
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 47.34
    ACD/KOC (pH 5.5): 296.97
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 378.14
    ACD/KOC (pH 7.4): 2372.25
    Polar Surface Area: 158 Å2
    Polarizability: 65.3±0.5 10-24cm3
    Surface Tension: 71.0±5.0 dyne/cm
    Molar Volume: 454.9±5.0 cm3

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