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    18-Methoxycoronaridine

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 18-methoxycoronaridine, 308123-60-6, Methyl (1s,17r)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, Schembl21359469, Dtxsid40437331, Bdbm50129749
    Molecular Formula
    C22H28N2O3
    Molecular Weight
    368.5  g/mol
    InChI Key
    DTJQBBHYRQYDEG-YHIIEBRDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (1S,17R)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
    2.1.2 InChI
    InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3/t14?,15-,20?,22+/m0/s1
    2.1.3 InChI Key
    DTJQBBHYRQYDEG-YHIIEBRDSA-N
    2.1.4 Canonical SMILES
    COCCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
    2.1.5 Isomeric SMILES
    COCC[C@H]1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 18-mc Compound

    2. 18-methoxycoronaridine

    2.2.2 Depositor-Supplied Synonyms

    1. 18-methoxycoronaridine

    2. 308123-60-6

    3. Methyl (1s,17r)-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

    4. Schembl21359469

    5. Dtxsid40437331

    6. Bdbm50129749

    7. Q200107

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 368.5 g/mol
    Molecular Formula C22H28N2O3
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass368.20999276 g/mol
    Monoisotopic Mass368.20999276 g/mol
    Topological Polar Surface Area54.6 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity584
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1