ChemSpider 2D Image | (3S,4R)-5-Cyano-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-2-methylene-N-phenyl-4-(2-thienyl)-2,3,4,5-tetrahydro-3-pyridinecarboxamide | C31H30N4O4S2

(3S,4R)-5-Cyano-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-2-methylene-N-phenyl-4-(2-thienyl)-2,3,4,5-tetrahydro-3-pyridinecarboxamide

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID5365723

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(3S,4R)-5-Cyan-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)-2-oxoethyl]sulfanyl}-2-methylen-N-phenyl-4-(2-thienyl)-2,3,4,5-tetrahydro-3-pyridincarboxamid [German] [ACD/IUPAC Name]
(3S,4R)-5-Cyano-6-{[2-(6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]sulfanyl}-2-méthylène-N-phényl-4-(2-thiényl)-2,3,4,5-tétrahydro-3-pyridinecarboxamide [French] [ACD/IUPAC Name]
(3S,4R)-5-Cyano-6-{[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]sulfanyl}-2-methylene-N-phenyl-4-(2-thienyl)-2,3,4,5-tetrahydro-3-pyridinecarboxamide [ACD/IUPAC Name]
3-Pyridinecarboxamide, 5-cyano-6-[[2-(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-2-oxoethyl]thio]-2,3,4,5-tetrahydro-2-methylene-N-phenyl-4-(2-thienyl)-, (3S,4R)- [ACD/Index Name]

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

ZINC01897736 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 836.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 460.0±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 164.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 903.72
ACD/KOC (pH 5.5): 4544.92
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 903.73
ACD/KOC (pH 7.4): 4544.99
Polar Surface Area: 158 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 439.1±7.0 cm3

Click to predict properties on the Chemicalize site


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