ChemSpider 2D Image | 3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-on e | C38H42N2O6

3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-on e

  • Molecular FormulaC38H42N2O6
  • Average mass622.750 Da
  • Monoisotopic mass622.304260 Da
  • ChemSpider ID167687

More details:

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

3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]phenoxy}-5',6'-dimethoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-on e [ACD/IUPAC Name]
Spiro[cyclohexa-2,5-diene-1,7'(1'H)-cyclopent[ij]isoquinolin]-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]- [ACD/Index Name]
36506-66-8 [RN]
Pakistanamine
Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-5',6'-dimethoxy-1'-methyl-3-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 748.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 406.4±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 176.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 5.13
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 1788.72
ACD/KOC (pH 7.4): 4461.45
Polar Surface Area: 70 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 481.7±5.0 cm3

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