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Database / Pharmaceutical impurity

Pharmaceutical impurity

1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one

1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one is listed in the pharmaceutical impurity collection. Its represented structure has formula C37H42Cl2N8O3 and a calculated molecular weight of 717.70 g/mol.

2D chemical structure

O N N N O H N C l N N N O N H C l

Chemical identity

Catalog name
1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one
Common name
Not available
Chemical name
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CAS
Not available
SMILES
O=c1n(CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
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
Associated API
Matrix - API Family Domperidone

Record ID: A9d0cf565096c

Computed properties

C37H42Cl2N8O3 Molecular formula
717.702 g/molMolecular weight
716.2757 DaMonoisotopic exact mass
108.99 ŲTopological polar surface area
5.8502 Calculated LogP (Wildman–Crippen)
199.9914 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 10 20 30 40 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight717.70295.35
Calculated LogP (Wildman–Crippen)5.850294.23
Topological polar surface area108.9976.93
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC37H42Cl2N8O3dimensionless
Molecular weight717.702g/mol
Monoisotopic exact mass716.2757Da
Topological polar surface area108.99Ų
Calculated LogP (Wildman–Crippen)5.8502dimensionless
Molar refractivity (Wildman–Crippen)199.9914cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)10count
Heavy atoms50count
Heteroatoms13count
Rings8count
Aromatic rings6count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles3count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4324fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area298.1551Ų
Valence electrons262count
Radical electrons0count
Bertz complexity2,170.1648index
Balaban J0.8443index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one

Qualification and safety assessment of 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one

Explore toxicological qualification of 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one and ICH M7 mutagenic impurity assessment of 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one and acceptable intake and limit justification for 1,3-Bis[3-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1,3-dihydro-2H-benzimidazol-2-one. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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