5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C32H31ClN4O5 — CID 15005371

About 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15005371) has the molecular formula C32H31ClN4O5 and a molecular weight of 587.08 g/mol. Its IUPAC name is 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15005371
• Molecular Formula: C32H31ClN4O5
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.20
• IUPAC Name: 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OCCOC)C1c1ccccc1Cl
• InChI: InChI=1S/C32H31ClN4O5/c1-5-41-32(39)29-28(23-8-6-7-9-24(23)33)27(31(38)42-17-16-40-4)19(2)35-30(29)21-10-12-22(13-11-21)37-20(3)36-25-18-34-15-14-26(25)37/h6-15,18,28,35H,5,16-17H2,1-4H3
• InChIKey: KVJXBVUJGZZWHX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15005371) is 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)OCCOC)C1c1ccccc1Cl.

What is the InChIKey of 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KVJXBVUJGZZWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O5/c1-5-41-32(39)29-28(23-8-6-7-9-24(23)33)27(31(38)42-17-16-40-4)19(2)35-30(29)21-10-12-22(13-11-21)37-20(3)36-25-18-34-15-14-26(25)37/h6-15,18,28,35H,5,16-17H2,1-4H3.

What are the key properties of 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 587.08 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-(2-methoxyethyl) 4-(2-chlorophenyl)-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15005371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).