5-chloro-3-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]-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: 167697
• Molecular Formular: C32H34ClN7O3
• Molecular Mass: 600.11046
• Monoisotopic Mass: 599.24116566
• SMILES: c1c(ccc2c1n(c(=O)n2C1CCN(CC1)CCCn1c2ccccc2[nH]c1=O)CCCn1c2ccccc2[nH]c1=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)n(CCCn1c(=O)[nH]c3c1cccc3)c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C32H34ClN7O3/c33-22-11-12-28-29(21-22)39(18-6-17-38-27-10-4-2-8-25(27)35-31(38)42)32(43)40(28)23-13-19-36(20-14-23)15-5-16-37-26-9-3-1-7-24(26)34-30(37)41/h1-4,7-12,21,23H,5-6,13-20H2,(H,34,41)(H,35,42)
• InChIKey: QZRDKWXEBGWBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]-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: 5-chloro-3-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propyl]-1-{1-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-1,3-benzodiazol-2-one
• Synonyms: 5-Chloro-3-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one; 3-[3-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)propyl] Domperidone(Domperidone Impurity D)

Database IDs

• PubChem SID: 162261830
• PubChem CID: 71316188

CALCULATED PROPERTIES

• Acid pKa: 12.6141405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.490723
• LogD (pH = 7.4): 3.8711915
• Log P: 4.023946
• Molar Refractivity: 168.4967 cm^3
• Polarizability: 62.752945 Å^3
• Polar Surface Area: 91.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D449455

An impurity of the gastrokinetic and antinauseant drug Domperidone (D531100).