ChemSpider 2D Image | Methyl 4-[(12aS)-2-(1-benzyl-4-piperidinyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate | C34H34N4O4

Methyl 4-[(12aS)-2-(1-benzyl-4-piperidinyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate

  • Molecular FormulaC34H34N4O4
  • Average mass562.658 Da
  • Monoisotopic mass562.257996 Da
  • ChemSpider ID17470160

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-[(12aS)-2-(1-Benzyl-4-pipéridinyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(12aS)-1,2,3,4,6,7,12,12a-octahydro-1,4-dioxo-2-[1-(phenylmethyl)-4-piperidinyl]pyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[(12aS)-2-(1-benzyl-4-piperidinyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[(12aS)-2-(1-benzyl-4-piperidinyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoat [German] [ACD/IUPAC Name]
956826-76-9 [RN]
methyl 4-((12aS)-2-(1-benzylpiperidin-4-yl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl)benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 791.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 432.2±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 160.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 13.50
ACD/KOC (pH 5.5): 59.35
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 589.27
ACD/KOC (pH 7.4): 2590.22
Polar Surface Area: 86 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 409.2±5.0 cm3

Click to predict properties on the Chemicalize site


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