ChemSpider 2D Image | [(2S,4S)-1-Benzyl-4-{[4-(dimethylamino)benzyl]amino}-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone | C32H40N4O3

[(2S,4S)-1-Benzyl-4-{[4-(dimethylamino)benzyl]amino}-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC32H40N4O3
  • Average mass528.685 Da
  • Monoisotopic mass528.310059 Da
  • ChemSpider ID23036510

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,4S)-1-Benzyl-4-{[4-(dimethylamino)benzyl]amino}-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
[(2S,4S)-1-Benzyl-4-{[4-(diméthylamino)benzyl]amino}-2-pyrrolidinyl](6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
[(2S,4S)-1-Benzyl-4-{[4-(dimethylamino)benzyl]amino}-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)[(2S,4S)-4-[[[4-(dimethylamino)phenyl]methyl]amino]-1-(phenylmethyl)-2-pyrrolidinyl]- [ACD/Index Name]
(3S,5S)-1-benzyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-[4-(dimethylamino)benzyl]-3-pyrrolidinamine

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

Density: 1.2±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: 1.637
Molar Refractivity: 155.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 6.70
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 49.63
ACD/KOC (pH 7.4): 209.76
Polar Surface Area: 57 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 433.9±5.0 cm3

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