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

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

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID9781646
  • 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-[3-[4-[3-[[(11aS)-2,3,5,11a-tetrahydro-7-methoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]propyl]-1-piperazinyl]propyl]- [ACD/Index Name]
2-{3-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]propyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{3-[4-(3-{[(11aS)-7-Méthoxy-5-oxo-2,3,5,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-8-yl]oxy}propyl)-1-pipérazinyl]propyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{3-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 816.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.7±3.0 kJ/mol
Flash Point: 447.8±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: 1.49
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.88
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 28.79
ACD/KOC (pH 7.4): 282.36
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

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