ChemSpider 2D Image | [(2S,4S)-1-(2,3-Dihydro-1H-inden-2-yl)-4-(isobutylamino)-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone | C29H39N3O3

[(2S,4S)-1-(2,3-Dihydro-1H-inden-2-yl)-4-(isobutylamino)-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC29H39N3O3
  • Average mass477.638 Da
  • Monoisotopic mass477.299133 Da
  • ChemSpider ID22863134

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,4S)-1-(2,3-Dihydro-1H-inden-2-yl)-4-(isobutylamino)-2-pyrrolidinyl](6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
[(2S,4S)-1-(2,3-Dihydro-1H-indén-2-yl)-4-(isobutylamino)-2-pyrrolidinyl](6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
[(2S,4S)-1-(2,3-Dihydro-1H-inden-2-yl)-4-(isobutylamino)-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)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methylpropyl)amino]-2-pyrrolidinyl]- [ACD/Index Name]
(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-isobutyl-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: 643.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.7±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 12.57
ACD/KOC (pH 7.4): 54.23
Polar Surface Area: 54 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 400.0±5.0 cm3

Click to predict properties on the Chemicalize site


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