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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Dilazep dihydrochloride, 20153-98-4, Dilazep (dihydrochloride), Asta c 4898, Prestwick_175, Lv48lw10eo

Molecular Formula

C₃₁H₄₆Cl₂N₂O₁₀

Molecular Weight

677.6 g/mol

InChI Key

VILIWRRWAWKXRW-UHFFFAOYSA-N

FDA UNII

LV48LW10EO

Coronary vasodilator with some antiarrhythmic activity.

1 2D Structure

Dilazep

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

2.1.2 InChI

InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H

2.1.3 InChI Key

VILIWRRWAWKXRW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

LV48LW10EO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Asta C 4898

2. Biopropazepan Trimethoxybenzoate

3. C 4898, Asta

4. Dilazep

5. Trimethoxybenzoate, Biopropazepan

2.3.2 Depositor-Supplied Synonyms

1. Dilazep Dihydrochloride

2. 20153-98-4

3. Dilazep (dihydrochloride)

4. Asta C 4898

5. Prestwick_175

6. Lv48lw10eo

7. 1,4-bis[3-(3,4,5-trimethoxybenzoyloxy)propyl]homopiperazine Dihydrochloride

8. Nsc-760096

9. Sr-01000075817

10. (tetrahydro-1h-1,4-diazepine-1,4(5h)-diyl)di(propane-1,3-diyl) Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

11. 1,4-bis(3-(3,4,5-trimethoxybenzoyloxy)propyl)homopiperazine Dihydrochloride

12. Mfcd00133267

13. 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

14. Surecn349239

15. Schembl349239

16. Dilazep Dihydrochloride, Powder

17. Chembl1603820

18. Chebi:31493

19. Hms1568p13

20. Dilazep Dihydrochloride [mi]

21. Akos024458358

22. Ccg-213812

23. Dilazep Dihydrochloride [who-dd]

24. 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

25. As-82736

26. Hy-100957

27. Cs-0020636

28. Sr-01000075817-1

29. Sr-01000075817-6

30. W-110510

31. Q27283203

32. (1,4-diazepane-1,4-diyl)bis(propane-3,1-diyl) Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

33. 3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate Dihydrochloride

2.4 Create Date

2006-04-14

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₆Cl₂N₂O₁₀
Molecular Weight	677.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	18
Exact Mass	676.2529511 g/mol
Monoisotopic Mass	676.2529511 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	727
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	3