ChemSpider 2D Image | 2-{2-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C34H39N5O5

2-{2-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC34H39N5O5
  • Average mass597.704 Da
  • Monoisotopic mass597.295105 Da
  • ChemSpider ID25057283

  • 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-[3-[[(11aS)-2,3,5,10,11,11a-hexahydro-7-methoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]propyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
2-{2-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(3-{[(11aS)-7-Méthoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-8-yl]oxy}propyl)-1-pipérazinyl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(3-{[(11aS)-7-Methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[4-(3-{[(11as)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 817.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 448.3±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 167.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.93
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 30.42
ACD/KOC (pH 7.4): 322.00
Polar Surface Area: 95 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 433.9±5.0 cm3

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