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Pharmaceutical impurity

Tadalafil Impurity 42

Tadalafil Impurity 42 is listed in the pharmaceutical impurity collection under CAS 1346602-17-2. Its represented structure has formula C22H17N3O5 and a calculated molecular weight of 403.39 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Tadalafil Impurity 42
Common name
Tadalafil Impurity 42
Chemical name
(2R,8R)-6-methyl-2-(2-oxo-1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS
1346602-17-2
SMILES
CN1CC(=O)N2[C@H](c3ccc4oc(=O)oc4c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI
InChI=1S/C22H17N3O5/c1-24-10-18(26)25-15(21(24)27)9-13-12-4-2-3-5-14(12)23-19(13)20(25)11-6-7-16-17(8-11)30-22(28)29-16/h2-8,15,20,23H,9-10H2,1H3/t15-,20-/m1/s1
InChIKey
QBWNUEJPRUVNTD-FOIQADDNSA-N
Associated API
Tadalafil

Record ID: Ac6766c927e47

Computed properties

C22H17N3O5 Molecular formula
403.394 g/molMolecular weight
403.1168 DaMonoisotopic exact mass
99.76 ŲTopological polar surface area
2.182 Calculated LogP (Wildman–Crippen)
106.8667 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
1 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 6 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 weight403.39470.22
Calculated LogP (Wildman–Crippen)2.18245.98
Topological polar surface area99.7672.02
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H17N3O5dimensionless
Molecular weight403.394g/mol
Monoisotopic exact mass403.1168Da
Topological polar surface area99.76Ų
Calculated LogP (Wildman–Crippen)2.182dimensionless
Molar refractivity (Wildman–Crippen)106.8667cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms30count
Heteroatoms8count
Rings6count
Aromatic rings4count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2273fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area169.2073Ų
Valence electrons150count
Radical electrons0count
Bertz complexity1,411.1881index
Balaban J1.6223index

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 42

Qualification and safety assessment of Tadalafil Impurity 42

Explore toxicological qualification of Tadalafil Impurity 42 and ICH M7 mutagenic impurity assessment of Tadalafil Impurity 42 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tadalafil Impurity 42 and acceptable intake and limit justification for Tadalafil Impurity 42. 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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