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57808-66-9 molecular structure
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(2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 122525
Molecular Formular: C26H28ClN5O6
Molecular Mass: 541.98342
Monoisotopic Mass: 541.17281132
SMILES and InChIs

SMILES:
c1(=O)n(c2c([nH]1)cc(cc2)Cl)C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2.C(=O)(/C=C\C(=O)O)O
Canonical SMILES:
Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
OAUUYDZHCOULIO-BTJKTKAUSA-N

Cite this record

CBID:122525 http://www.chembase.cn/molecule-122525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
(2Z)-but-2-enedioic acid; 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
maleic acid; motilium
Synonyms
Domperidone Maleate
5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one maleate
CAS Number
57808-66-9
PubChem SID
162216878
PubChem CID
6604595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6604595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.524702  H Acceptors
H Donor LogD (pH = 5.5) 1.3633938 
LogD (pH = 7.4) 2.746269  Log P 2.900103 
Molar Refractivity 119.3737 cm3 Polarizability 44.200592 Å3
Polar Surface Area 67.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Antidopaminergic expand Show data source
Dopamine D2 antagonist expand Show data source
Salt Data
Maleate expand Show data source
Application(s)
Antiemetic drug expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ger. Pat., 1977, 2 632 870; CA, 87, 23274c, (synth, pharmacol)
  • • Brogden, R.N. et al., Drugs, 1982, 24, 360, (rev, pharmacol)
  • • Emanuel, M.B. et al., Clin. Res. Rev., 1983, 3, 15; 57; 91, (revs)
  • • Kennis, L.E.J. et al., Drug Dev. Res., 1986, 8, 133, (synth, props)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 882
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 8895
  • • Prakash, A. et al., Drugs, 1998, 56, 429-445, (rev)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DYB875
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PATENTS

PATENTS

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INTERNET

INTERNET

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