ChemSpider 2D Image | 2-[4-(Hydroxymethyl)-1'-methyl-5'-({5-[4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl}amino)-6'-oxo-1',6'-dihydro-3,3'-bipyridin-5-yl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one | C35H40N8O4

2-[4-(Hydroxymethyl)-1'-methyl-5'-({5-[4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl}amino)-6'-oxo-1',6'-dihydro-3,3'-bipyridin-5-yl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one

  • Molecular FormulaC35H40N8O4
  • Average mass636.743 Da
  • Monoisotopic mass636.317261 Da
  • ChemSpider ID76766089

More details:

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

2-[4-(Hydroxymethyl)-1'-methyl-5'-({5-[4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl}amino)-6'-oxo-1',6'-dihydro-3,3'-bipyridin-5-yl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-on [German] [ACD/IUPAC Name]
2-[4-(Hydroxymethyl)-1'-methyl-5'-({5-[4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl}amino)-6'-oxo-1',6'-dihydro-3,3'-bipyridin-5-yl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one [ACD/IUPAC Name]
2-[4-(Hydroxyméthyl)-1'-méthyl-5'-({5-[4-(3-oxétanyl)-1-pipérazinyl]-2-pyridinyl}amino)-6'-oxo-1',6'-dihydro-3,3'-bipyridin-5-yl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1(2H)-one [French] [ACD/IUPAC Name]
Pyrazino[1,2-a]indol-1(2H)-one, 2-[1',6'-dihydro-4-(hydroxymethyl)-1'-methyl-5'-[[5-[4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl]amino]-6'-oxo[3,3'-bipyridin]-5-yl]-3,4,6,7,8,9-hexahydro- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 961.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.7±3.0 kJ/mol
Flash Point: 535.6±34.3 °C
Index of Refraction: 1.751
Molar Refractivity: 176.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.27
ACD/KOC (pH 7.4): 59.75
Polar Surface Area: 119 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 432.1±7.0 cm3

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