5-chloro-1-[1-(3-{2-oxo-3-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}propyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 167699
• Molecular Formular: C32H34ClN7O3
• Molecular Mass: 600.11046
• Monoisotopic Mass: 599.24116566
• SMILES: c1c(ccc2c1[nH]c(=O)n2C1CCN(CC1)CCCn1c2ccccc2n(c1=O)CCCn1c2ccccc2[nH]c1=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)n(c2c1cccc2)CCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C32H34ClN7O3/c33-22-11-12-27-25(21-22)35-31(42)40(27)23-13-19-36(20-14-23)15-5-17-38-28-9-3-4-10-29(28)39(32(38)43)18-6-16-37-26-8-2-1-7-24(26)34-30(37)41/h1-4,7-12,21,23H,5-6,13-20H2,(H,34,41)(H,35,42)
• InChIKey: RGMCTMMMTSTPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162261832
• PubChem CID: 71316191

CALCULATED PROPERTIES

• Acid pKa: 12.524701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4907436
• LogD (pH = 7.4): 3.8711975
• Log P: 4.023946
• Molar Refractivity: 168.4967 cm^3
• Polarizability: 62.752865 Å^3
• Polar Surface Area: 91.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D449465

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