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Pharmaceutical impurity

N-(3-N-Butyl)norbuprenorphine

N-(3-N-Butyl)norbuprenorphine is listed in the pharmaceutical impurity collection under CAS 90387-35-2. Its represented structure has formula C29H43NO4 and a calculated molecular weight of 469.67 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
N-(3-N-Butyl)norbuprenorphine
Common name
Not available
Chemical name
(1S,2S,6R,14R,15R,16R)-5-butyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CAS
90387-35-2
SMILES
CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@@]3(C[C@@H]2[C@](C)(O)C(C)(C)C)[C@H]1C5
InChI
InChI=1S/C29H43NO4/c1-7-8-14-30-15-13-28-22-18-9-10-19(31)23(22)34-24(28)29(33-6)12-11-27(28,21(30)16-18)17-20(29)26(5,32)25(2,3)4/h9-10,20-21,24,31-32H,7-8,11-17H2,1-6H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKey
XIROWXSHVUJQLM-IHFGGWKQSA-N
Associated API
Buprenorphine

Record ID: A6ed81e73cb2d

Computed properties

C29H43NO4 Molecular formula
469.666 g/molMolecular weight
469.3192 DaMonoisotopic exact mass
62.16 ŲTopological polar surface area
4.8039 Calculated LogP (Wildman–Crippen)
132.3836 cm³/molMolar refractivity (Wildman–Crippen)
5 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 10 20 30 40 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 weight469.66681.69
Calculated LogP (Wildman–Crippen)4.803987.87
Topological polar surface area62.1642.78
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H43NO4dimensionless
Molecular weight469.666g/mol
Monoisotopic exact mass469.3192Da
Topological polar surface area62.16Ų
Calculated LogP (Wildman–Crippen)4.8039dimensionless
Molar refractivity (Wildman–Crippen)132.3836cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms34count
Heteroatoms5count
Rings7count
Aromatic rings1count
Aliphatic rings6count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7931fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters7count
Unspecified atom stereocenters0count
Spiro atoms2count
Bridgehead atoms4count
Labute approximate surface area204.3713Ų
Valence electrons188count
Radical electrons0count
Bertz complexity1,014.1184index
Balaban J1.6016index

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-(3-N-Butyl)norbuprenorphine

Qualification and safety assessment of N-(3-N-Butyl)norbuprenorphine

Explore toxicological qualification of N-(3-N-Butyl)norbuprenorphine and ICH M7 mutagenic impurity assessment of N-(3-N-Butyl)norbuprenorphine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for N-(3-N-Butyl)norbuprenorphine and acceptable intake and limit justification for N-(3-N-Butyl)norbuprenorphine. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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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