ChemSpider 2D Image | 2-{2-[4-(4-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C35H39N5O5

2-{2-[4-(4-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID9731045

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[2-[4-[4-[[(11aS)-2,3,5,11a-tetrahydro-7-methoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]butyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
2-{2-[4-(4-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butyl)-1-piperazinyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(4-{[(11aS)-7-Méthoxy-5-oxo-2,3,5,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-8-yl]oxy}butyl)-1-pipérazinyl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(4-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}butyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503853/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 812.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.2±3.0 kJ/mol
Flash Point: 445.4±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 170.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.09
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 243.23
Polar Surface Area: 95 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 447.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement