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Database / Pharmaceutical impurity

Pharmaceutical impurity

Terazosin Related Compound B

Terazosin Related Compound B is listed in the pharmaceutical impurity collection. Its represented structure has formula C19H24N4O5 and a calculated molecular weight of 388.42 g/mol.

2D chemical structure

O N N N O O N H O O

Chemical identity

Catalog name
Terazosin Related Compound B
Common name
Terazosin Related Compound B
Chemical name
[4-(4-hydroxy-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CAS
Not available
SMILES
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(O)c2cc1OC
InChI
InChI=1S/C19H24N4O5/c1-26-15-10-12-13(11-16(15)27-2)20-19(21-17(12)24)23-7-5-22(6-8-23)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H,20,21,24)
InChIKey
SOPCVLMNPKFJKQ-UHFFFAOYSA-N
Associated API
terazosin | Terazosin

Record ID: A43607064a76a

Computed properties

C19H24N4O5 Molecular formula
388.424 g/molMolecular weight
388.1747 DaMonoisotopic exact mass
97.25 ŲTopological polar surface area
1.1802 Calculated LogP (Wildman–Crippen)
102.0738 cm³/molMolar refractivity (Wildman–Crippen)
8 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. 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 3 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 weight388.42466.77
Calculated LogP (Wildman–Crippen)1.180228.11
Topological polar surface area97.2570.31
Hydrogen-bond acceptors887.87
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H24N4O5dimensionless
Molecular weight388.424g/mol
Monoisotopic exact mass388.1747Da
Topological polar surface area97.25Ų
Calculated LogP (Wildman–Crippen)1.1802dimensionless
Molar refractivity (Wildman–Crippen)102.0738cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms28count
Heteroatoms9count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5263fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area162.3711Ų
Valence electrons150count
Radical electrons0count
Bertz complexity876.2433index
Balaban J1.5223index

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 Terazosin Related Compound B

Qualification and safety assessment of Terazosin Related Compound B

Explore toxicological qualification of Terazosin Related Compound B and ICH M7 mutagenic impurity assessment of Terazosin Related Compound B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Terazosin Related Compound B and acceptable intake and limit justification for Terazosin Related Compound B. 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 Terazosin Related Compound B

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