ChemSpider 2D Image | 1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanone | C32H41N3O4

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanone

  • Molecular FormulaC32H41N3O4
  • Average mass531.686 Da
  • Monoisotopic mass531.309692 Da
  • ChemSpider ID21385052

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanon [German] [ACD/IUPAC Name]
1-(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-[(3R,4S)-3-({5-[4-(2-méthyl-2-propanyl)phényl]-1,2-oxazol-3-yl}méthyl)-4-pipéridinyl]éthanone [French] [ACD/IUPAC Name]
1-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3R,4S)-3-({5-[4-(2-methyl-2-propanyl)phenyl]-1,2-oxazol-3-yl}methyl)-4-piperidinyl]ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-2-[(3R,4S)-3-[[5-[4-(1,1-dimethylethyl)phenyl]-3-isoxazolyl]methyl]-4-piperidinyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 697.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.9±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 151.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 11.63
ACD/KOC (pH 5.5): 26.82
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 49.40
ACD/KOC (pH 7.4): 113.95
Polar Surface Area: 77 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 471.4±3.0 cm3

Click to predict properties on the Chemicalize site


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