ChemSpider 2D Image | (1S,9R)-11-[(5-Hydroxy-1-methyl-6-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C24H33N5O5S

(1S,9R)-11-[(5-Hydroxy-1-methyl-6-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC24H33N5O5S
  • Average mass503.614 Da
  • Monoisotopic mass503.220245 Da
  • ChemSpider ID48065556

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,9R)-11-[(5-Hydroxy-1-methyl-6-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
(1S,9R)-11-[(5-Hydroxy-1-methyl-6-{[4-(methylsulfonyl)-1-piperazinyl]methyl}-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
(1S,9R)-11-[(5-Hydroxy-1-méthyl-6-{[4-(méthylsulfonyl)-1-pipérazinyl]méthyl}-4-oxo-1,4-dihydro-2-pyridinyl)méthyl]-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[[1,4-dihydro-5-hydroxy-1-methyl-6-[[4-(methylsulfonyl)-1-piperazinyl]methyl]-4-oxo-2-pyridinyl]methyl]-1,2,3,4,5,6-hexahydro-, (1S,5R)- [ACD/Index Name]
1435988-24-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 726.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 393.2±35.7 °C
Index of Refraction: 1.691
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 113 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 343.9±5.0 cm3

Click to predict properties on the Chemicalize site


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