ChemSpider 2D Image | (6R)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[({1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,2,3,4-tetrahydro-7-quinolinyl}oxy)methyl]-2-piperazinone | C37H46N4O6

(6R)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[({1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,2,3,4-tetrahydro-7-quinolinyl}oxy)methyl]-2-piperazinone

  • Molecular FormulaC37H46N4O6
  • Average mass642.784 Da
  • Monoisotopic mass642.341736 Da
  • ChemSpider ID23269685

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[({1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,2,3,4-tetrahydro-7-chinolinyl}oxy)methyl]-2-piperazinon [German] [ACD/IUPAC Name]
(6R)-1-(4-{3-[(2-Méthoxybenzyl)oxy]propoxy}phényl)-6-[({1-[2-(2-oxo-1-pyrrolidinyl)éthyl]-1,2,3,4-tétrahydro-7-quinoléinyl}oxy)méthyl]-2-pipérazinone [French] [ACD/IUPAC Name]
(6R)-1-(4-{3-[(2-Methoxybenzyl)oxy]propoxy}phenyl)-6-[({1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1,2,3,4-tetrahydro-7-quinolinyl}oxy)methyl]-2-piperazinone [ACD/IUPAC Name]
(6R)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[({1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2,3,4-tetrahydroquinolin-7-yl}oxy)methyl]piperazin-2-one
2-Piperazinone, 1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-[[[1,2,3,4-tetrahydro-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-7-quinolinyl]oxy]methyl]-, (6R)- [ACD/Index Name]
(R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-((1-(2-(2-oxopyrrolidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinolin-7-yloxy)methyl)piperazin-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL380866/
Ketopiperazine-based inhibitor, 3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 876.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.4±3.0 kJ/mol
Flash Point: 483.8±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 179.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 278.98
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 538.18
ACD/KOC (pH 7.4): 3067.00
Polar Surface Area: 93 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 536.0±3.0 cm3

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