ChemSpider 2D Image | (6S,9aS)-2-Allyl-N-benzyl-6-(4-hydroxybenzyl)-8-[(1-methyl-3-{methyl[2-(4-morpholinyl)ethyl]carbamoyl}-1H-indol-7-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide | C42H50N8O6

(6S,9aS)-2-Allyl-N-benzyl-6-(4-hydroxybenzyl)-8-[(1-methyl-3-{methyl[2-(4-morpholinyl)ethyl]carbamoyl}-1H-indol-7-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide

  • Molecular FormulaC42H50N8O6
  • Average mass762.896 Da
  • Monoisotopic mass762.385315 Da
  • ChemSpider ID58893225

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6S,9aS)-2-Allyl-N-benzyl-6-(4-hydroxybenzyl)-8-[(1-methyl-3-{methyl[2-(4-morpholinyl)ethyl]carbamoyl}-1H-indol-7-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazin-1(6H)-carboxamid [German] [ACD/IUPAC Name]
(6S,9aS)-2-Allyl-N-benzyl-6-(4-hydroxybenzyl)-8-[(1-methyl-3-{methyl[2-(4-morpholinyl)ethyl]carbamoyl}-1H-indol-7-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide [ACD/IUPAC Name]
(6S,9aS)-2-Allyl-N-benzyl-6-(4-hydroxybenzyl)-8-[(1-méthyl-3-{méthyl[2-(4-morpholinyl)éthyl]carbamoyl}-1H-indol-7-yl)méthyl]-4,7-dioxohexahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide [French] [ACD/IUPAC Name]
2H-Pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide, hexahydro-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-[[methyl[2-(4-morpholinyl)ethyl]amino]carbonyl]-1H-indol-7-yl]methyl]-4,7-dioxo-N-(phenylmethy l)-2-(2-propen-1-yl)-, (6S,9aS)- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 214.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 15.78
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 219.36
Polar Surface Area: 134 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 577.5±7.0 cm3

Click to predict properties on the Chemicalize site


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