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    Elgodipine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Iqb-875, 121489-04-1, Mir106h7si, Elgodipine hcl, Unii-mir106h7si, Schembl2230879
    Molecular Formula
    C29H34ClFN2O6
    Molecular Weight
    561.0  g/mol
    InChI Key
    JBKDMKOYLBVOOR-UHFFFAOYSA-N
    FDA UNII
    MIR106H7SI
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-O-[2-[(4-fluorophenyl)methyl-methylamino]ethyl] 5-O-propan-2-yl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
    2.1.2 InChI
    InChI=1S/C29H33FN2O6.ClH/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20;/h6-12,17,26,31H,13-16H2,1-5H3;1H
    2.1.3 InChI Key
    JBKDMKOYLBVOOR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    MIR106H7SI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Elgodipine

    2. Iqb 875

    3. Iqb-875

    4. Isopropyl (2-(n-methyl-n-(4-fluorobenzyl)amine)ethyl-2,6-dimethyl-4-(2',3'-methylenedioxyphenyl)-1,5-dihydropyridine-3,5-dicarboxylate)

    2.3.2 Depositor-Supplied Synonyms

    1. Iqb-875

    2. 121489-04-1

    3. Mir106h7si

    4. Elgodipine Hcl

    5. Unii-mir106h7si

    6. Schembl2230879

    7. Dtxsid60923822

    8. Elgodipine Hydrochloride [mi]

    9. 3,5-pyridinedicarboxylic Acid, 1,4-dihydro-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-, 2-(((4-fluorophenyl)methyl)methylamino)ethyl 1-methylethyl Ester, (+-)-, Monohydrochloride

    10. Q27284056

    11. 2-((p-fluorobenzyl)methylamino)ethyl Isopropyl (+/-)- 1,4-dihydro-2,6-dimethyl-4-(2,3-(methylenedioxy)phenyl)-3,5-pyridinedicarboxylate Hydrochloride

    12. 2-{[(4-fluorophenyl)methyl](methyl)amino}ethyl Propan-2-yl 4-(2h-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate--hydrogen Chloride (1/1)

    13. 3,5-pyridinedicarboxylic Acid, 4-(1,3-benzodioxol-4-yl)-1,4-dihydro-2,6-dimethyl-, 2-(((4-fluorophenyl)methyl)methylamino)ethyl 1-methylethyl Ester, Monohydrochloride

    14. 3,5-pyridinedicarboxylic Acid, 4-(1,3-benzodioxol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-(2-(((4-fluorophenyl)methyl)methylamino)ethyl) 5-(1-methylethyl) Ester, Hydrochloride (1:1)

    15. 3-o-[2-[(4-fluorophenyl)methyl-methylamino]ethyl] 5-o-propan-2-yl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 561.0 g/mol
    Molecular Formula C29H34ClFN2O6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass560.2089427 g/mol
    Monoisotopic Mass560.2089427 g/mol
    Topological Polar Surface Area86.3 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity926
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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