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Pharmaceutical impurity

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

N-[(1R,3r,5S)-9-azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide hydrochloride is listed in the pharmaceutical impurity collection under CAS 141136-01-8. Its represented structure has formula C17H23ClN4O and a calculated molecular weight of 334.85 g/mol.

2D chemical structure

H C l 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 hydrochloride
Common name
Not available
Chemical name
N-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-1-methylindazole-3-carboxamide;hydrochloride
CAS
141136-01-8
SMILES
Cl.Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)N3)c2ccccc21
InChI
InChI=1S/C17H22N4O.ClH/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);1H/t11-,12+,13+;
InChIKey
BPROKMWVNUWVSC-LUNMCBQDSA-N
Associated API
Granisetron

Record ID: A7046bb02f887

Computed properties

C17H23ClN4O Molecular formula
334.851 g/molMolecular weight
334.156 DaMonoisotopic exact mass
58.95 ŲTopological polar surface area
2.398 Calculated LogP (Wildman–Crippen)
93.0129 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

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 Cl 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 weight334.85154.42
Calculated LogP (Wildman–Crippen)2.39850.19
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 formulaC17H23ClN4Odimensionless
Molecular weight334.851g/mol
Monoisotopic exact mass334.156Da
Topological polar surface area58.95Ų
Calculated LogP (Wildman–Crippen)2.398dimensionless
Molar refractivity (Wildman–Crippen)93.0129cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms23count
Heteroatoms6count
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 components2count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area141.7724Ų
Valence electrons124count
Radical electrons0count
Bertz complexity701.6813index
Balaban J0index

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 hydrochloride

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

Explore toxicological qualification of N-[(1R,3r,5S)-9-azabicyclo[3.3.1]non-3-yl]-1-methyl-1H-indazole-3-carboxamide hydrochloride 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 hydrochloride 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 hydrochloride 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 hydrochloride. 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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