3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H34Cl2N2O6S — CID 70527837

About 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70527837) has the molecular formula C26H34Cl2N2O6S and a molecular weight of 573.54 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70527837
• Molecular Formula: C26H34Cl2N2O6S
• Molecular Weight: 573.54 g/mol
• Exact Mass: 572.15
• IUPAC Name: 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCCN2CCOCC2)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H34Cl2N2O6S/c1-17-21(25(31)35-13-12-33-3)23(19-5-4-6-20(27)24(19)28)22(18(2)29-17)26(32)36-14-16-37-15-9-30-7-10-34-11-8-30/h4-6,23,29H,7-16H2,1-3H3
• InChIKey: QLPIMDNTOJRFSO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	4.03
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 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70527837) is 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCCN2CCOCC2)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QLPIMDNTOJRFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N2O6S/c1-17-21(25(31)35-13-12-33-3)23(19-5-4-6-20(27)24(19)28)22(18(2)29-17)26(32)36-14-16-37-15-9-30-7-10-34-11-8-30/h4-6,23,29H,7-16H2,1-3H3.

What are the key properties of 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 573.54 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-methoxyethyl) 5-O-[2-(2-morpholin-4-ylethylsulfanyl)ethyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).