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Cinitapride Hydrogen Tartrate

Cinitapride Hydrogen Tartrate

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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

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 Formula	C₂₅H₃₄N₄O₈
Molecular Weight	518.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	518.23766406 g/mol
Monoisotopic Mass	518.23766406 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	705
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.)