5-chloro-1-{1-[3-(3-{3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]propyl}-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: 164204
• Molecular Formular: C37H42Cl2N8O3
• Molecular Mass: 717.68718
• Monoisotopic Mass: 716.2756926
• SMILES: c1c(ccc2c1[nH]c(=O)n2C1CCN(CC1)CCCn1c2ccccc2n(c1=O)CCCN1CCC(n2c3ccc(cc3[nH]c2=O)Cl)CC1)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)n(c2c1cccc2)CCCN1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C37H42Cl2N8O3/c38-25-7-9-31-29(23-25)40-35(48)46(31)27-11-19-42(20-12-27)15-3-17-44-33-5-1-2-6-34(33)45(37(44)50)18-4-16-43-21-13-28(14-22-43)47-32-10-8-26(39)24-30(32)41-36(47)49/h1-2,5-10,23-24,27-28H,3-4,11-22H2,(H,40,48)(H,41,49)
• InChIKey: KKGRTVZPTBEQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162258339
• PubChem CID: 71314715

CALCULATED PROPERTIES

• Acid pKa: 12.450576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5884209
• LogD (pH = 7.4): 4.3493047
• Log P: 4.654797
• Molar Refractivity: 198.7526 cm^3
• Polarizability: 74.63606 Å^3
• Polar Surface Area: 94.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C365315

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