ChemSpider 2D Image | (1S,9S)-N-[(2R,3R)-2-Ethoxy-5-oxotetrahydro-3-furanyl]-9-[(1-isoquinolinylcarbonyl)amino]-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide | C26H29N5O7

(1S,9S)-N-[(2R,3R)-2-Ethoxy-5-oxotetrahydro-3-furanyl]-9-[(1-isoquinolinylcarbonyl)amino]-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide

  • Molecular FormulaC26H29N5O7
  • Average mass523.538 Da
  • Monoisotopic mass523.206726 Da
  • ChemSpider ID29786555

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,9S)-N-[(2R,3R)-2-Ethoxy-5-oxotetrahydro-3-furanyl]-9-[(1-isochinolinylcarbonyl)amino]-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-carboxamid [German] [ACD/IUPAC Name]
(1S,9S)-N-[(2R,3R)-2-Éthoxy-5-oxotétrahydro-3-furanyl]-9-[(1-isoquinoléinylcarbonyl)amino]-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazépine-1-carboxamide [French] [ACD/IUPAC Name]
(1S,9S)-N-[(2R,3R)-2-Ethoxy-5-oxotetrahydro-3-furanyl]-9-[(1-isoquinolinylcarbonyl)amino]-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxamide [ACD/IUPAC Name]
6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxamide, N-[(2R,3R)-2-ethoxytetrahydro-5-oxo-3-furanyl]octahydro-9-[(1-isoquinolinylcarbonyl)amino]-6,10-dioxo-, (1S,9S)- [ACD/Index Name]
(3S,11S)-N-[(2R,3S)-2-ethoxy-5-oxo-oxolan-3-yl]-3-(isoquinoline-1-carbonylamino)-2,6-dioxo-1,7-diazabicyclo[5.4.0]undecane-11-carboxamide
192755-52-5 [RN]
Pralnacasan isomer

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.06
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 147 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 363.5±5.0 cm3

Click to predict properties on the Chemicalize site


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