ChemSpider 2D Image | (6',7'-Diethoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinolin]-4-yl)(4-{1-[(6-ethyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-piperazinyl)methanone | C36H46N8O3

(6',7'-Diethoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinolin]-4-yl)(4-{1-[(6-ethyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-piperazinyl)methanone

  • Molecular FormulaC36H46N8O3
  • Average mass638.802 Da
  • Monoisotopic mass638.369263 Da
  • ChemSpider ID8321576

More details:

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

(6',7'-Diethoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinolin]-4-yl)(4-{1-[(6-ethyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(6',7'-Diethoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinolin]-4-yl)(4-{1-[(6-ethyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-piperazinyl)methanone [ACD/IUPAC Name]
(6',7'-Diéthoxy-3',4'-dihydro-2'H-spiro[cyclohexane-1,1'-isoquinolin]-4-yl)(4-{1-[(6-éthyl-2-pyridinyl)méthyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (6',7'-diethoxy-3',4'-dihydrospiro[cyclohexane-1,1'(2'H)-isoquinolin]-4-yl)[4-[1-[(6-ethyl-2-pyridinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 454.2±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 181.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 15.42
ACD/KOC (pH 7.4): 81.47
Polar Surface Area: 111 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 480.1±7.0 cm3

Click to predict properties on the Chemicalize site


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