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Pharmaceutical impurity

1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol

1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol is listed in the pharmaceutical impurity collection under CAS 1198090-73-1. Its represented structure has formula C36H43N3O7 and a calculated molecular weight of 629.75 g/mol.

2D chemical structure

O O N H O H O N O H N H O O

Chemical identity

Catalog name
1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol
Common name
Not available
Chemical name
1-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]carbazol-9-yl]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CAS
1198090-73-1
SMILES
COc1ccccc1OCCNCC(O)COc1cccc2c1c1ccccc1n2CC(O)CNCCOc1ccccc1OC
InChI
InChI=1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)24-39-29-11-4-3-10-28(29)36-30(39)12-9-17-35(36)46-25-27(41)23-38-19-21-45-34-16-8-6-14-32(34)43-2/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
InChIKey
BUCQRVKKTLMWQH-UHFFFAOYSA-N
Associated API
Matrix - API Family Carvedilol

Record ID: A3538484ecd67

Computed properties

C36H43N3O7 Molecular formula
629.754 g/molMolecular weight
629.3101 DaMonoisotopic exact mass
115.6 ŲTopological polar surface area
4.2495 Calculated LogP (Wildman–Crippen)
179.67 cm³/molMolar refractivity (Wildman–Crippen)
9 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 2 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 6 12 18 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 weight629.75493.10
Calculated LogP (Wildman–Crippen)4.249581.66
Topological polar surface area115.679.90
Hydrogen-bond acceptors991.13
Hydrogen-bond donors489.70
Rotatable bonds (strict)1998.43

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC36H43N3O7dimensionless
Molecular weight629.754g/mol
Monoisotopic exact mass629.3101Da
Topological polar surface area115.6Ų
Calculated LogP (Wildman–Crippen)4.2495dimensionless
Molar refractivity (Wildman–Crippen)179.67cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors4count
Rotatable bonds (strict)19count
Heavy atoms46count
Heteroatoms10count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles4count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area268.9633Ų
Valence electrons244count
Radical electrons0count
Bertz complexity1,674.6403index
Balaban J1.1282index

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 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol

Qualification and safety assessment of 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol

Explore toxicological qualification of 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol and ICH M7 mutagenic impurity assessment of 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol and acceptable intake and limit justification for 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol. 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 1-[[9-[2-Hydroxy-3-[[2-(2-methoxy-phenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]-propan-2-ol

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