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Pharmaceutical impurity

Rivaroxaban Related Compound D

Rivaroxaban Related Compound D is listed in the pharmaceutical impurity collection under CAS 1365267-35-1. Its represented structure has formula C29H32N6O9 and a calculated molecular weight of 608.61 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Rivaroxaban Related Compound D
Common name
Rivaroxaban Related Compound D
Chemical name
Not available
CAS
1365267-35-1
SMILES
O=C1COCCN1c1ccc(N2CC(CNC(O)=NC[C@H]3CN(c4ccc(N5CCOCC5=O)cc4)C(=O)O3)OC2=O)cc1
InChI
InChI=1S/C29H32N6O9/c36-25-17-41-11-9-32(25)19-1-5-21(6-2-19)34-15-23(43-28(34)39)13-30-27(38)31-14-24-16-35(29(40)44-24)22-7-3-20(4-8-22)33-10-12-42-18-26(33)37/h1-8,23-24H,9-18H2,(H2,30,31,38)/t23-,24?/m0/s1
InChIKey
RMYVVSKNFAMRGJ-UXMRNZNESA-N
Associated API
rivaroxaban | Rivaroxaban

Record ID: A2f5e8754610c

Computed properties

C29H32N6O9 Molecular formula
608.608 g/molMolecular weight
608.2231 DaMonoisotopic exact mass
162.78 ŲTopological polar surface area
1.2672 Calculated LogP (Wildman–Crippen)
157.3915 cm³/molMolar refractivity (Wildman–Crippen)
9 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 3 6 9 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 weight608.60892.25
Calculated LogP (Wildman–Crippen)1.267229.51
Topological polar surface area162.7891.28
Hydrogen-bond acceptors991.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H32N6O9dimensionless
Molecular weight608.608g/mol
Monoisotopic exact mass608.2231Da
Topological polar surface area162.78Ų
Calculated LogP (Wildman–Crippen)1.2672dimensionless
Molar refractivity (Wildman–Crippen)157.3915cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors2count
Rotatable bonds (strict)8count
Heavy atoms44count
Heteroatoms15count
Rings6count
Aromatic rings2count
Aliphatic rings4count
Saturated rings4count
Aromatic heterocycles0count
Aliphatic heterocycles4count
Saturated heterocycles4count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4138fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area252.0482Ų
Valence electrons232count
Radical electrons0count
Bertz complexity1,433.8112index
Balaban J0.9635index

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 Rivaroxaban Related Compound D

Qualification and safety assessment of Rivaroxaban Related Compound D

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

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