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Search term: BJVAIYSAEBZQNS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-{[2-({2-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]sulfanyl}nicotinic acid | C28H27N3O7S

2-{[2-({2-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]sulfanyl}nicotinic acid

  • Molecular FormulaC28H27N3O7S
  • Average mass549.595 Da
  • Monoisotopic mass549.156982 Da
  • ChemSpider ID21664021

More details:

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

2-{[2-({2-[(6,7-Dimethoxy-1-isochinolinyl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]sulfanyl}nicotinsäure [German] [ACD/IUPAC Name]
2-{[2-({2-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]sulfanyl}nicotinic acid [ACD/IUPAC Name]
2-{[2-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]sulfanyl}pyridine-3-carboxylic acid
3-Pyridinecarboxylic acid, 2-[[2-[[2-[(6,7-dimethoxy-1-isoquinolinyl)methyl]-4,5-dimethoxyphenyl]amino]-2-oxoethyl]thio]- [ACD/Index Name]
Acide 2-{[2-({2-[(6,7-diméthoxy-1-isoquinoléinyl)méthyl]-4,5-diméthoxyphényl}amino)-2-oxoéthyl]sulfanyl}nicotinique [French] [ACD/IUPAC Name]
2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)methylthio]pyridine-3-carboxylic acid
2-[2-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
2-{[({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}carbamoyl)methyl]sulfanyl}pyridine-3-carboxylic acid
2-{[2-({2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}amino)-2-oxoethyl]thio}nicotinic acid
933918-80-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 777.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.6±3.0 kJ/mol
    Flash Point: 423.7±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 146.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 6.80
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.00
    Polar Surface Area: 154 Å2
    Polarizability: 58.2±0.5 10-24cm3
    Surface Tension: 73.1±5.0 dyne/cm
    Molar Volume: 392.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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