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Pharmaceutical impurity

Lobellin hydrochloride impurity diastereomersD

Lobellin hydrochloride impurity diastereomersD is listed in the pharmaceutical impurity collection under CAS 686709-76-2. Its represented structure has formula C22H27NO2 and a calculated molecular weight of 337.46 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Lobellin hydrochloride impurity diastereomersD
Common name
Lobellin hydrochloride impurity diastereomersD
Chemical name
2-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
CAS
686709-76-2
SMILES
CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
InChI
InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1
InChIKey
MXYUKLILVYORSK-HKBOAZHASA-N
Associated API
Lobellin hydrochloride

Record ID: A010b653b2621

Computed properties

C22H27NO2 Molecular formula
337.463 g/molMolecular weight
337.2042 DaMonoisotopic exact mass
40.54 ŲTopological polar surface area
4.236 Calculated LogP (Wildman–Crippen)
100.5983 cm³/molMolar refractivity (Wildman–Crippen)
3 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 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 weight337.46354.97
Calculated LogP (Wildman–Crippen)4.23681.49
Topological polar surface area40.5422.55
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H27NO2dimensionless
Molecular weight337.463g/mol
Monoisotopic exact mass337.2042Da
Topological polar surface area40.54Ų
Calculated LogP (Wildman–Crippen)4.236dimensionless
Molar refractivity (Wildman–Crippen)100.5983cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms25count
Heteroatoms3count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4091fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area149.8477Ų
Valence electrons132count
Radical electrons0count
Bertz complexity670.9413index
Balaban J1.6066index

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 Lobellin hydrochloride impurity diastereomersD

Qualification and safety assessment of Lobellin hydrochloride impurity diastereomersD

Explore toxicological qualification of Lobellin hydrochloride impurity diastereomersD and ICH M7 mutagenic impurity assessment of Lobellin hydrochloride impurity diastereomersD for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Lobellin hydrochloride impurity diastereomersD and acceptable intake and limit justification for Lobellin hydrochloride impurity diastereomersD. The relevant approach depends on the available evidence, exposure and duration of use.

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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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