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    Dotarizine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 84625-59-2, Dotarizine [inn], Dotarizinum, Dotarizina, 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine, Io7663s6d3
    Molecular Formula
    C29H34N2O2
    Molecular Weight
    442.6  g/mol
    InChI Key
    LRMJAFKKJLRDLE-UHFFFAOYSA-N
    FDA UNII
    IO7663S6D3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
    2.1.2 InChI
    InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
    2.1.3 InChI Key
    LRMJAFKKJLRDLE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    IO7663S6D3
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxalen-2-yl)propyl)piperazine

    2.3.2 Depositor-Supplied Synonyms

    1. 84625-59-2

    2. Dotarizine [inn]

    3. Dotarizinum

    4. Dotarizina

    5. 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

    6. Io7663s6d3

    7. 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)piperazine

    8. Dotarizinum [latin]

    9. Dotarizina [spanish]

    10. 1-benzhydryl-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)piperazine

    11. 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

    12. Unii-io7663s6d3

    13. Fi-6026

    14. Dotarizine [mi]

    15. Irganox259

    16. Mls006010920

    17. Schembl333044

    18. Chembl2106316

    19. Dtxsid60233630

    20. Chebi:138033

    21. Zinc22058279

    22. Piperazine, 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)-

    23. Db06446

    24. Smr002530536

    25. Db-056814

    26. Ft-0630930

    27. Q5299417

    28. 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)]piperazine

    29. 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]-piperazine

    30. 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazin

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 442.6 g/mol
    Molecular Formula C29H34N2O2
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass442.262028332 g/mol
    Monoisotopic Mass442.262028332 g/mol
    Topological Polar Surface Area24.9 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity534
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in migraine and cluster headaches.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Serotonin Antagonists

    Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS. (See all compounds classified as Serotonin Antagonists.)

    Calcium Channel Blockers

    A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)

    Vasodilator Agents

    Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)