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Database / Pharmaceutical impurity

Pharmaceutical impurity

N-Isopropyl Carvedilol

N-Isopropyl Carvedilol is listed in the pharmaceutical impurity collection under CAS 1246819-01-1. Its represented structure has formula C27H32N2O4 and a calculated molecular weight of 448.56 g/mol.

2D chemical structure

O O N O H O N H

Chemical identity

Catalog name
N-Isopropyl Carvedilol
Common name
N-Isopropyl Carvedilol
Chemical name
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethyl-propan-2-ylamino]propan-2-ol
CAS
1246819-01-1
SMILES
COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)C(C)C
InChI
InChI=1S/C27H32N2O4/c1-19(2)29(15-16-32-25-13-7-6-12-24(25)31-3)17-20(30)18-33-26-14-8-11-23-27(26)21-9-4-5-10-22(21)28-23/h4-14,19-20,28,30H,15-18H2,1-3H3
InChIKey
LQUBFKUWSKDUMH-UHFFFAOYSA-N
Associated API
Carvedilol

Record ID: A6ec0fa272da0

Computed properties

C27H32N2O4 Molecular formula
448.563 g/molMolecular weight
448.2362 DaMonoisotopic exact mass
66.95 ŲTopological polar surface area
4.8588 Calculated LogP (Wildman–Crippen)
132.5045 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 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 weight448.56378.49
Calculated LogP (Wildman–Crippen)4.858888.42
Topological polar surface area66.9547.57
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC27H32N2O4dimensionless
Molecular weight448.563g/mol
Monoisotopic exact mass448.2362Da
Topological polar surface area66.95Ų
Calculated LogP (Wildman–Crippen)4.8588dimensionless
Molar refractivity (Wildman–Crippen)132.5045cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)11count
Heavy atoms33count
Heteroatoms6count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area194.2402Ų
Valence electrons174count
Radical electrons0count
Bertz complexity1,187.1558index
Balaban J1.352index

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 Carvedilol

Qualification and safety assessment of N-Isopropyl Carvedilol

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

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

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