ChemSpider 2D Image | (9aS,11S,12aR)-11-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one | C31H39N3O4

(9aS,11S,12aR)-11-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

  • Molecular FormulaC31H39N3O4
  • Average mass517.659 Da
  • Monoisotopic mass517.294067 Da
  • ChemSpider ID53589899

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(9aS,11S,12aR)-11-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-on [German] [ACD/IUPAC Name]
(9aS,11S,12aR)-11-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1-[2-(3-méthoxyphényl)acétyl]dodécahydrocyclopenta[b][1,5]diazacycloundécin-9(2H)-one [French] [ACD/IUPAC Name]
(9aS,11S,12aR)-11-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[(3-methoxyphenyl)acetyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one [ACD/IUPAC Name]
Cyclopenta[b][1,5]diazacycloundecin-9(2H)-one, 11-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]dodecahydro-1-[2-(3-methoxyphenyl)acetyl]-, (9aS,11S,12aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 791.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 432.2±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.50
ACD/KOC (pH 5.5): 2382.13
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.50
ACD/KOC (pH 7.4): 2382.14
Polar Surface Area: 79 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 443.6±3.0 cm3

Click to predict properties on the Chemicalize site


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