ChemSpider 2D Image | (3S,4R)-4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline | C34H40N4O

(3S,4R)-4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC34H40N4O
  • Average mass520.708 Da
  • Monoisotopic mass520.320190 Da
  • ChemSpider ID10595338

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-2-(2-phenylethyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
(3S,4R)-4-{[4-(2-Méthoxyphényl)-1-pipérazinyl]méthyl}-3-(1-méthyl-1H-pyrrol-2-yl)-2-(2-phényléthyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(3S,4R)-4-{[4-(2-Methoxyphenyl)-1-piperazinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-4-[[4-(2-methoxyphenyl)-1-piperazinyl]methyl]-3-(1-methyl-1H-pyrrol-2-yl)-2-(2-phenylethyl)-, (3S,4R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.9±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 160.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 2.75
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 1384.74
ACD/KOC (pH 7.4): 3045.45
Polar Surface Area: 24 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 456.0±7.0 cm3

Click to predict properties on the Chemicalize site


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