ChemSpider 2D Image | Methyl 12-cyclohexyl-5-[2-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)ethyl]-6,7-dihydro-5H-thieno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazepine-10-carboxylate | C33H44N4O4S

Methyl 12-cyclohexyl-5-[2-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)ethyl]-6,7-dihydro-5H-thieno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazepine-10-carboxylate

  • Molecular FormulaC33H44N4O4S
  • Average mass592.792 Da
  • Monoisotopic mass592.308350 Da
  • ChemSpider ID9687704

More details:

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

12-Cyclohexyl-5-[2-(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)éthyl]-6,7-dihydro-5H-thiéno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazépine-10-carboxylate de méthyle [French] [ACD/IUPAC Name]
5H-Thieno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid, 12-cyclohexyl-5-[2-[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]ethyl]-6,7-dihydro-, methyl ester [ACD/Index Name]
Methyl 12-cyclohexyl-5-[2-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)ethyl]-6,7-dihydro-5H-thieno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazepine-10-carboxylate [ACD/IUPAC Name]
Methyl-12-cyclohexyl-5-[2-(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)ethyl]-6,7-dihydro-5H-thieno[2',3':4,5]pyrrolo[1,2-d][1,4]benzodiazepin-10-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.1±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 167.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 17775.24
ACD/KOC (pH 5.5): 23699.92
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 91542.09
ACD/KOC (pH 7.4): 122054.04
Polar Surface Area: 95 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 458.9±7.0 cm3

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