ChemSpider 2D Image | Dimethyl (6R,9R)-10-[2-(3-ethyl-1-piperidinyl)ethyl]-6-{3-[2-(3-ethyl-1-piperidinyl)ethyl]-1H-indol-2-yl}-6,7,8,9-tetrahydropyrido[1,2-a]indole-6,9-dicarboxylate | C42H56N4O4

Dimethyl (6R,9R)-10-[2-(3-ethyl-1-piperidinyl)ethyl]-6-{3-[2-(3-ethyl-1-piperidinyl)ethyl]-1H-indol-2-yl}-6,7,8,9-tetrahydropyrido[1,2-a]indole-6,9-dicarboxylate

  • Molecular FormulaC42H56N4O4
  • Average mass680.918 Da
  • Monoisotopic mass680.430176 Da
  • ChemSpider ID8276613

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(6R,9R)-10-[2-(3-Éthyl-1-pipéridinyl)éthyl]-6-{3-[2-(3-éthyl-1-pipéridinyl)éthyl]-1H-indol-2-yl}-6,7,8,9-tétrahydropyrido[1,2-a]indole-6,9-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl (6R,9R)-10-[2-(3-ethyl-1-piperidinyl)ethyl]-6-{3-[2-(3-ethyl-1-piperidinyl)ethyl]-1H-indol-2-yl}-6,7,8,9-tetrahydropyrido[1,2-a]indole-6,9-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(6R,9R)-10-[2-(3-ethyl-1-piperidinyl)ethyl]-6-{3-[2-(3-ethyl-1-piperidinyl)ethyl]-1H-indol-2-yl}-6,7,8,9-tetrahydropyrido[1,2-a]indol-6,9-dicarboxylat [German] [ACD/IUPAC Name]
Pyrido[1,2-a]indole-6,9-dicarboxylic acid, 10-[2-(3-ethyl-1-piperidinyl)ethyl]-6-[3-[2-(3-ethyl-1-piperidinyl)ethyl]-1H-indol-2-yl]-6,7,8,9-tetrahydro-, dimethyl ester, (6R,9R)- [ACD/Index Name]
dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl}-6,7,8,9-tetrahydropyrido[1,2-a]indole-6,9-dicarboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455539/
tetrahydrosecamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 783.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 427.3±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 197.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 51.95
ACD/KOC (pH 5.5): 40.24
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 111.66
ACD/KOC (pH 7.4): 86.49
Polar Surface Area: 80 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 554.0±7.0 cm3

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