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Pharmaceutical impurity

Tadalafil Impurity 14

Tadalafil Impurity 14 is listed in the pharmaceutical impurity collection under CAS 171596-42-2. Its represented structure has formula C20H18N2O4 and a calculated molecular weight of 350.37 g/mol.

2D chemical structure

O O N H O O N H ( R ) ( S )

Chemical identity

Catalog name
Tadalafil Impurity 14
Common name
Tadalafil Impurity 14
Chemical name
methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CAS
171596-42-2
SMILES
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18+/m1/s1
InChIKey
LIPVUDSNGRJSQE-QAPCUYQASA-N
Associated API
Tadalafil

Record ID: A967970d163df

Computed properties

C20H18N2O4 Molecular formula
350.374 g/molMolecular weight
350.1267 DaMonoisotopic exact mass
72.58 ŲTopological polar surface area
2.6733 Calculated LogP (Wildman–Crippen)
95.3504 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight350.37458.07
Calculated LogP (Wildman–Crippen)2.673355.66
Topological polar surface area72.5851.79
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H18N2O4dimensionless
Molecular weight350.374g/mol
Monoisotopic exact mass350.1267Da
Topological polar surface area72.58Ų
Calculated LogP (Wildman–Crippen)2.6733dimensionless
Molar refractivity (Wildman–Crippen)95.3504cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms26count
Heteroatoms6count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area149.6093Ų
Valence electrons132count
Radical electrons0count
Bertz complexity1,010.2139index
Balaban J1.6531index

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 Tadalafil Impurity 14

Qualification and safety assessment of Tadalafil Impurity 14

Explore toxicological qualification of Tadalafil Impurity 14 and ICH M7 mutagenic impurity assessment of Tadalafil Impurity 14 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tadalafil Impurity 14 and acceptable intake and limit justification for Tadalafil Impurity 14. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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