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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

Dotarizine

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 Formula	C₂₉H₃₄N₂O₂
Molecular Weight	442.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	442.262028332 g/mol
Monoisotopic Mass	442.262028332 g/mol
Topological Polar Surface Area	24.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	534
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

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