ChemSpider 2D Image | (8aS,10S,11aR)-10-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[3-(4-methoxyphenyl)propanoyl]dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one | C31H39N3O4

(8aS,10S,11aR)-10-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[3-(4-methoxyphenyl)propanoyl]dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one

  • Molecular FormulaC31H39N3O4
  • Average mass517.659 Da
  • Monoisotopic mass517.294067 Da
  • ChemSpider ID53593017

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(8aS,10S,11aR)-10-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1-[3-(4-methoxyphenyl)propanoyl]dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-on [German] [ACD/IUPAC Name]
(8aS,10S,11aR)-10-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1-[3-(4-méthoxyphényl)propanoyl]dodécahydro-8H-cyclopenta[b][1,5]diazécin-8-one [French] [ACD/IUPAC Name]
(8aS,10S,11aR)-10-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[3-(4-methoxyphenyl)propanoyl]dodecahydro-8H-cyclopenta[b][1,5]diazecin-8-one [ACD/IUPAC Name]
8H-Cyclopenta[b][1,5]diazecin-8-one, 10-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]dodecahydro-1-[3-(4-methoxyphenyl)-1-oxopropyl]-, (8aS,10S,11aR)- [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: 792.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 433.0±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 475.21
ACD/KOC (pH 5.5): 2868.93
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 475.21
ACD/KOC (pH 7.4): 2868.94
Polar Surface Area: 79 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 442.3±3.0 cm3

Click to predict properties on the Chemicalize site


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