ChemSpider 2D Image | Nelivaptan | C30H32ClN3O8S


  • Molecular FormulaC30H32ClN3O8S
  • Average mass630.108 Da
  • Monoisotopic mass629.159851 Da
  • ChemSpider ID8071134
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R)-1-[(3R)-5-Chlor-1-[(2,4-dimethoxyphenyl)sulfonyl]-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethyl-L-prolinamid [German] [ACD/IUPAC Name]
(4R)-1-[(3R)-5-Chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-dimethyl-L-prolinamide [ACD/IUPAC Name]
(4R)-1-[(3R)-5-Chloro-1-[(2,4-diméthoxyphényl)sulfonyl]-3-(2-méthoxyphényl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-4-hydroxy-N,N-diméthyl-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 1-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]-4-hydroxy-N,N-dimethyl-, (2S,4R)- [ACD/Index Name]
439687-69-1 [RN]
Nelivaptan [INN] [JAN] [Wiki]
nelivaptán [Spanish] [INN]
nélivaptan [French] [INN]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1114
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1114
      no pictogram Axon Medchem 1114
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1114
      Warning Axon Medchem 1114
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 6195
      Peptide Receptors Tocris Bioscience 6195
      Potent and selective vasopressin V1B antagonist Tocris Bioscience 6195
      Potent and selective vasopressin V1B antagonist (Ki values are 3.7 and 1.3 nM for native and recombinant rat V1b receptors, respectively). Displays >70-fold selectively for rat V1B over V1A, V2 oxytoxin and a range of other receptors and ion channels. Inhibits AVP-induced glucagon release in In-R1-G9 alpha-pancreatic cells in vitro. Inhibits stress-induced ACTH release and exhibits anxiolytic-like effects in anxiety models. Orally bioavailable. Tocris Bioscience 6195
      Vasopressin Receptors Tocris Bioscience 6195

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 799.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.9±3.0 kJ/mol
Flash Point: 437.4±35.7 °C
Index of Refraction: 1.637
Molar Refractivity: 159.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.42
ACD/KOC (pH 5.5): 789.88
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.46
ACD/KOC (pH 7.4): 790.30
Polar Surface Area: 134 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 445.3±3.0 cm3

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