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    Chemistry

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    Also known as: Cinitapride hydrogen tartrate, 67135-13-1, Las 17177, 4-amino-n-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(e)-but-2-enedioic acid, Benzamide, 4-amino-n-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (e)-2-butenedioate (1:1)
    Molecular Formula
    C25H34N4O8
    Molecular Weight
    518.6  g/mol
    InChI Key
    VWQARCBMWOJWOA-WLHGVMLRSA-N
    Cinitapride Hydrogen Tartrate
    1 2D Structure

    Cinitapride Hydrogen Tartrate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-N-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(E)-but-2-enedioic acid
    2.1.2 InChI
    InChI=1S/C21H30N4O4.C4H4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26);1-2H,(H,5,6)(H,7,8)/b;2-1+
    2.1.3 InChI Key
    VWQARCBMWOJWOA-WLHGVMLRSA-N
    2.1.4 Canonical SMILES
    CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N.C(=CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N.C(=C/C(=O)O)\C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-amino-n-(1-(3-cyclohexen-1-ylmethyl)-4-piperidyl)-2-ethoxy-5-nitrobenzamide

    2. Blaston

    3. Cinitapride

    4. Cinitapride Tartrate

    2.2.2 Depositor-Supplied Synonyms

    1. Cinitapride Hydrogen Tartrate

    2. 67135-13-1

    3. Las 17177

    4. 4-amino-n-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-ethoxy-5-nitrobenzamide;(e)-but-2-enedioic Acid

    5. Benzamide, 4-amino-n-(1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl)-2-ethoxy-5-nitro-, (e)-2-butenedioate (1:1)

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 518.6 g/mol
    Molecular Formula C25H34N4O8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass518.23766406 g/mol
    Monoisotopic Mass518.23766406 g/mol
    Topological Polar Surface Area188 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity705
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Ulcer Agents

    Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

    API Reference Price

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    21-Jan-2021
    31-Aug-2024
    KGS
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