ChemSpider 2D Image | (6S,10S)-6-Benzyl-4-methyl-10-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-3,4,6,7,10,11-hexahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-5,8,12(9H)-trione | C32H36N6O5

(6S,10S)-6-Benzyl-4-methyl-10-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-3,4,6,7,10,11-hexahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-5,8,12(9H)-trione

  • Molecular FormulaC32H36N6O5
  • Average mass584.665 Da
  • Monoisotopic mass584.274719 Da
  • ChemSpider ID80827468

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,10S)-6-Benzyl-4-methyl-10-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-3,4,6,7,10,11-hexahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-5,8,12(9H)-trion [German] [ACD/IUPAC Name]
(6S,10S)-6-Benzyl-4-methyl-10-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-3,4,6,7,10,11-hexahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-5,8,12(9H)-trione [ACD/IUPAC Name]
(6S,10S)-6-Benzyl-4-méthyl-10-{[4-(2-pyridinyl)-1-pipérazinyl]carbonyl}-3,4,6,7,10,11-hexahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-5,8,12(9H)-trione [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-5,8,12(9H)-trione, 3,4,6,7,10,11-hexahydro-4-methyl-6-(phenylmethyl)-10-[[4-(2-pyridinyl)-1-piperazinyl]carbonyl]-, (6S,10S)- [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: 943.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.4±3.0 kJ/mol
Flash Point: 524.2±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 158.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.38
Polar Surface Area: 124 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 473.4±3.0 cm3

Click to predict properties on the Chemicalize site


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