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Pharmaceutical impurity

N-Octyl Nortadalafil

N-Octyl Nortadalafil is listed in the pharmaceutical impurity collection under CAS 1173706-35-8. Its represented structure has formula C29H33N3O4 and a calculated molecular weight of 487.60 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
N-Octyl Nortadalafil
Common name
N-Octyl Nortadalafil
Chemical name
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-octyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS
1173706-35-8
SMILES
CCCCCCCCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI
InChI=1S/C29H33N3O4/c1-2-3-4-5-6-9-14-31-17-26(33)32-23(29(31)34)16-21-20-10-7-8-11-22(20)30-27(21)28(32)19-12-13-24-25(15-19)36-18-35-24/h7-8,10-13,15,23,28,30H,2-6,9,14,16-18H2,1H3/t23-,28-/m1/s1
InChIKey
JIMWYJMUPCVOFA-QDPGVEIFSA-N
Associated API
Tadalafil

Record ID: Afa09e17a2e83

Computed properties

C29H33N3O4 Molecular formula
487.6 g/molMolecular weight
487.2471 DaMonoisotopic exact mass
74.87 ŲTopological polar surface area
4.942 Calculated LogP (Wildman–Crippen)
137.0007 cm³/molMolar refractivity (Wildman–Crippen)
4 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 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 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 weight487.683.85
Calculated LogP (Wildman–Crippen)4.94289.13
Topological polar surface area74.8754.13
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H33N3O4dimensionless
Molecular weight487.6g/mol
Monoisotopic exact mass487.2471Da
Topological polar surface area74.87Ų
Calculated LogP (Wildman–Crippen)4.942dimensionless
Molar refractivity (Wildman–Crippen)137.0007cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)8count
Heavy atoms36count
Heteroatoms7count
Rings6count
Aromatic rings3count
Aliphatic rings3count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles3count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4483fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area210.9058Ų
Valence electrons188count
Radical electrons0count
Bertz complexity1,298.9113index
Balaban J1.3342index

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 N-Octyl Nortadalafil

Qualification and safety assessment of N-Octyl Nortadalafil

Explore toxicological qualification of N-Octyl Nortadalafil and ICH M7 mutagenic impurity assessment of N-Octyl Nortadalafil for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-Octyl Nortadalafil and acceptable intake and limit justification for N-Octyl Nortadalafil. 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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