ChemSpider 2D Image | 2-{2-[4-(2-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}ethyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione | C33H35N5O5

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

  • Molecular FormulaC33H35N5O5
  • Average mass581.661 Da
  • Monoisotopic mass581.263794 Da
  • ChemSpider ID9824715

  • 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-[2-[[(11aS)-2,3,5,11a-tetrahydro-7-methoxy-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy]ethyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
2-{2-[4-(2-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}ethyl)-1-piperazinyl]ethyl}-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[4-(2-{[(11aS)-7-Méthoxy-5-oxo-2,3,5,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-8-yl]oxy}éthyl)-1-pipérazinyl]éthyl}-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-{2-[4-(2-{[(11aS)-7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}ethyl)-1-piperazinyl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-4-[3-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]p yrrolo[1,2-a][1,4]diazepin-8-yloxy)ethyl]hexahydro-1-pyrazin ylethyl)-2,3-dihydro-1H-benzo[de]isoquinoline-1,3-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454771/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 802.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 438.8±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 160.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.76
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 22.27
ACD/KOC (pH 7.4): 291.72
Polar Surface Area: 95 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 415.0±7.0 cm3

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