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Pharmaceutical impurity

N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide

N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide is listed in the pharmaceutical impurity collection under CAS 160177-67-3. Its represented structure has formula C17H22N4O and a calculated molecular weight of 298.39 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide
Common name
Not available
Chemical name
N-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-1-methylindazole-3-carboxamide
CAS
160177-67-3
SMILES
Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)N3)c2ccccc21
InChI
InChI=1S/C17H22N4O/c1-21-15-8-3-2-7-14(15)16(20-21)17(22)19-13-9-11-5-4-6-12(10-13)18-11/h2-3,7-8,11-13,18H,4-6,9-10H2,1H3,(H,19,22)/t11-,12+,13+
InChIKey
VIGVTDRZHFWDBM-ITGUQSILSA-N
Associated API
Matrix - API Family Granisetron Hydrochloride

Record ID: A447adc7fe19e

Computed properties

C17H22N4O Molecular formula
298.39 g/molMolecular weight
298.1794 DaMonoisotopic exact mass
58.95 ŲTopological polar surface area
1.9762 Calculated LogP (Wildman–Crippen)
85.7649 cm³/molMolar refractivity (Wildman–Crippen)
3 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 weight298.3943.74
Calculated LogP (Wildman–Crippen)1.976242.20
Topological polar surface area58.9539.84
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H22N4Odimensionless
Molecular weight298.39g/mol
Monoisotopic exact mass298.1794Da
Topological polar surface area58.95Ų
Calculated LogP (Wildman–Crippen)1.9762dimensionless
Molar refractivity (Wildman–Crippen)85.7649cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms22count
Heteroatoms5count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5294fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area129.6193Ų
Valence electrons116count
Radical electrons0count
Bertz complexity695.7469index
Balaban J1.5391index

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-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide

Qualification and safety assessment of N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide

Explore toxicological qualification of N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide and ICH M7 mutagenic impurity assessment of N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide and acceptable intake and limit justification for N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide. 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.

Discuss an assessment for N-[(1R,3r,5S)-9-Azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide

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