ChemSpider 2D Image | N-(5-{[(2S)-2-Benzyl-4-methyl-1-piperazinyl]carbonyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide | C33H36N6O3

N-(5-{[(2S)-2-Benzyl-4-methyl-1-piperazinyl]carbonyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide

  • Molecular FormulaC33H36N6O3
  • Average mass564.677 Da
  • Monoisotopic mass564.284912 Da
  • ChemSpider ID28528001
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Benzamide, 3-phenoxy-N-[1,4,5,6-tetrahydro-6,6-dimethyl-5-[[(2S)-4-methyl-2-(phenylmethyl)-1-piperazinyl]carbonyl]pyrrolo[3,4-c]pyrazol-3-yl]- [ACD/Index Name]
N-(5-{[(2S)-2-Benzyl-4-methyl-1-piperazinyl]carbonyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamid [German] [ACD/IUPAC Name]
N-(5-{[(2S)-2-Benzyl-4-methyl-1-piperazinyl]carbonyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide [ACD/IUPAC Name]
N-(5-{[(2S)-2-Benzyl-4-méthyl-1-pipérazinyl]carbonyl}-6,6-diméthyl-1,4,5,6-tétrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phénoxybenzamide [French] [ACD/IUPAC Name]
N-[6,6-Dimethyl-5-[(2s)-4-Methyl-2-(Phenylmethyl)piperazin-1-Yl]carbonyl-2,4-Dihydropyrrolo[3,4-C]pyrazol-3-Yl]-3-Phenoxy-Benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 676.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 162.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 169.13
ACD/KOC (pH 5.5): 523.96
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3642.88
ACD/KOC (pH 7.4): 11285.46
Polar Surface Area: 94 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 443.2±3.0 cm3

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