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Pharmaceutical impurity

1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is listed in the pharmaceutical impurity collection under CAS 887769-40-6. Its represented structure has formula C21H27N3O6 and a calculated molecular weight of 417.46 g/mol.

2D chemical structure

N H O O N H O O N + O O -

Chemical identity

Catalog name
1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Common name
Not available
Chemical name
3-O-methyl 5-O-[2-methyl-1-(methylamino)propan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CAS
887769-40-6
SMILES
CNCC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChI
InChI=1S/C21H27N3O6/c1-12-16(19(25)29-6)18(14-8-7-9-15(10-14)24(27)28)17(13(2)23-12)20(26)30-21(3,4)11-22-5/h7-10,18,22-23H,11H2,1-6H3
InChIKey
GYVFENCYIPZSDN-UHFFFAOYSA-N
Associated API
Matrix - API Family Lercanidipine Hydrochloride

Record ID: Af75b3dae7de2

Computed properties

C21H27N3O6 Molecular formula
417.462 g/molMolecular weight
417.19 DaMonoisotopic exact mass
119.8 ŲTopological polar surface area
2.5438 Calculated LogP (Wildman–Crippen)
110.4868 cm³/molMolar refractivity (Wildman–Crippen)
8 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 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 weight417.46273.21
Calculated LogP (Wildman–Crippen)2.543852.99
Topological polar surface area119.881.70
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H27N3O6dimensionless
Molecular weight417.462g/mol
Monoisotopic exact mass417.19Da
Topological polar surface area119.8Ų
Calculated LogP (Wildman–Crippen)2.5438dimensionless
Molar refractivity (Wildman–Crippen)110.4868cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)7count
Heavy atoms30count
Heteroatoms9count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area174.8233Ų
Valence electrons162count
Radical electrons0count
Bertz complexity932.4243index
Balaban J2.6443index

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 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Qualification and safety assessment of 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Explore toxicological qualification of 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate and ICH M7 mutagenic impurity assessment of 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate and acceptable intake and limit justification for 1,1-Dimethyl-2-(methylamino)ethyl Methyl (4RS)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. The relevant approach depends on the available evidence, exposure and duration of use.

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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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