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Database / Pharmaceutical impurity

Pharmaceutical impurity

N-Isopropyl Noratropine

N-Isopropyl Noratropine is listed in the pharmaceutical impurity collection under CAS 22235-81-0. Its represented structure has formula C19H27NO3 and a calculated molecular weight of 317.43 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
N-Isopropyl Noratropine
Common name
N-Isopropyl Noratropine
Chemical name
[(1S,5R)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CAS
22235-81-0
SMILES
CC(C)N1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2
InChI
InChI=1S/C19H27NO3/c1-13(2)20-15-8-9-16(20)11-17(10-15)23-19(22)18(12-21)14-6-4-3-5-7-14/h3-7,13,15-18,21H,8-12H2,1-2H3/t15-,16+,17+,18-/m0/s1
InChIKey
VORSMCHHJRVORT-MLHJIOFPSA-N
Associated API
Ipratropium Bromide | Ipratropium; Atropine; Noratropine

Record ID: Ae21f89e3ef9b

Computed properties

C19H27NO3 Molecular formula
317.429 g/molMolecular weight
317.1991 DaMonoisotopic exact mass
49.77 ŲTopological polar surface area
2.7095 Calculated LogP (Wildman–Crippen)
89.1678 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight317.42949.50
Calculated LogP (Wildman–Crippen)2.709556.20
Topological polar surface area49.7731.10
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H27NO3dimensionless
Molecular weight317.429g/mol
Monoisotopic exact mass317.1991Da
Topological polar surface area49.77Ų
Calculated LogP (Wildman–Crippen)2.7095dimensionless
Molar refractivity (Wildman–Crippen)89.1678cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms23count
Heteroatoms4count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6316fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area137.9931Ų
Valence electrons126count
Radical electrons0count
Bertz complexity516.6761index
Balaban J1.6279index

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-Isopropyl Noratropine

Qualification and safety assessment of N-Isopropyl Noratropine

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

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

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