3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid

C26H30ClN3O7 — CID 10196293

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid (PubChem CID 10196293) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid
• PubChem CID: 10196293
• Molecular Formula: C26H30ClN3O7
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid
• SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1cccnc1
• InChI: InChI=1S/C20H25ClN2O5.C6H5NO2/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;8-6(9)5-2-1-3-7-4-5/h5-8,17,23H,4,9-11,22H2,1-3H3;1-4H,(H,8,9)
• InChIKey: VLDHKVLFLLOUKI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 150.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid (CID 10196293) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)c1cccnc1.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid?

The InChIKey is VLDHKVLFLLOUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5.C6H5NO2/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;8-6(9)5-2-1-3-7-4-5/h5-8,17,23H,4,9-11,22H2,1-3H3;1-4H,(H,8,9).

What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid?

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid has a molecular weight of 531.99 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine-3-carboxylic acid is sourced from PubChem (CID 10196293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).