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    Nsc760096

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 20153-98-4, Dilazep hcl, 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate;hydrochloride, Smr000326858, Nsc-760096, Mls000859999
    Molecular Formula
    C31H45ClN2O10
    Molecular Weight
    641.1  g/mol
    InChI Key
    YLKCJCKBCGPGER-UHFFFAOYSA-N
    Coronary vasodilator with some antiarrhythmic activity.
    1 2D Structure

    2D Structure

    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;hydrochloride
    2.1.2 InChI
    InChI=1S/C31H44N2O10.ClH/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;1H
    2.1.3 InChI Key
    YLKCJCKBCGPGER-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
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Biopropazepan Trimethoxybenzoate

    2. C 4898, Asta

    3. Cormelian

    4. Dilazep

    5. Trimethoxybenzoate, Biopropazepan

    2.2.2 Depositor-Supplied Synonyms

    1. 20153-98-4

    2. Dilazep Hcl

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

    4. Smr000326858

    5. Nsc-760096

    6. Mls000859999

    7. Mls002153344

    8. Mls002222178

    9. Schembl220842

    10. Chembl1256327

    11. Pharmakon1600-01502263

    12. Nsc760096

    13. Ncgc00180970-01

    14. E77677

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 641.1 g/mol
    Molecular Formula C31H45ClN2O10
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count18
    Exact Mass640.2762733 g/mol
    Monoisotopic Mass640.2762733 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity727
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Vasodilator Agents

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

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