ChemSpider 2D Image | 6-[3-(5-{[4-(Dimethylamino)-4-(3-hydroxyphenyl)-1-piperidinyl]methyl}-1,3,4-oxadiazol-2-yl)phenyl]-2-(ethylamino)-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-one | C32H39N9O3

6-[3-(5-{[4-(Dimethylamino)-4-(3-hydroxyphenyl)-1-piperidinyl]methyl}-1,3,4-oxadiazol-2-yl)phenyl]-2-(ethylamino)-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-one

  • Molecular FormulaC32H39N9O3
  • Average mass597.711 Da
  • Monoisotopic mass597.317566 Da
  • ChemSpider ID129068269

More details:

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

5H-Pyrimido[4,5-e][1,4]diazepin-5-one, 6-[3-[5-[[4-(dimethylamino)-4-(3-hydroxyphenyl)-1-piperidinyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-(ethylamino)-6,7,8,9-tetrahydro-9-methyl- [ACD/Index Name]
6-[3-(5-{[4-(Dimethylamino)-4-(3-hydroxyphenyl)-1-piperidinyl]methyl}-1,3,4-oxadiazol-2-yl)phenyl]-2-(ethylamino)-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-on [German] [ACD/IUPAC Name]
6-[3-(5-{[4-(Dimethylamino)-4-(3-hydroxyphenyl)-1-piperidinyl]methyl}-1,3,4-oxadiazol-2-yl)phenyl]-2-(ethylamino)-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-one [ACD/IUPAC Name]
6-[3-(5-{[4-(Diméthylamino)-4-(3-hydroxyphényl)-1-pipéridinyl]méthyl}-1,3,4-oxadiazol-2-yl)phényl]-2-(éthylamino)-9-méthyl-6,7,8,9-tétrahydro-5H-pyrimido[4,5-e][1,4]diazépin-5-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 826.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 453.6±37.1 °C
Index of Refraction: 1.686
Molar Refractivity: 166.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.51
Polar Surface Area: 127 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 436.4±5.0 cm3

Click to predict properties on the Chemicalize site


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