5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C26H28ClN3O6 — CID 14528691

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14528691) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 14528691
• Molecular Formula: C26H28ClN3O6
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCNC(=O)c2cccnc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C26H28ClN3O6/c1-4-36-26(33)23-20(15-35-13-12-29-24(31)17-8-7-11-28-14-17)30-16(2)21(25(32)34-3)22(23)18-9-5-6-10-19(18)27/h5-11,14,22,30H,4,12-13,15H2,1-3H3,(H,29,31)
• InChIKey: DHWAGLCYRHDXBR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 14528691) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNC(=O)c2cccnc2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DHWAGLCYRHDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6/c1-4-36-26(33)23-20(15-35-13-12-29-24(31)17-8-7-11-28-14-17)30-16(2)21(25(32)34-3)22(23)18-9-5-6-10-19(18)27/h5-11,14,22,30H,4,12-13,15H2,1-3H3,(H,29,31).

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 513.98 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(pyridine-3-carbonylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14528691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).