5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C28H33ClN2O5 — CID 54221998

About 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54221998) has the molecular formula C28H33ClN2O5 and a molecular weight of 513.03 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54221998
• Molecular Formula: C28H33ClN2O5
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCN(C)Cc2ccccc2)N=C(C)C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C28H33ClN2O5/c1-5-36-28(33)26-23(18-35-16-15-31(3)17-20-11-7-6-8-12-20)30-19(2)24(27(32)34-4)25(26)21-13-9-10-14-22(21)29/h6-14,24-25H,5,15-18H2,1-4H3
• InChIKey: QDGJLHZHGHTWAL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54221998) is 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN(C)Cc2ccccc2)N=C(C)C(C(=O)OC)C1c1ccccc1Cl.

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

The InChIKey is QDGJLHZHGHTWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O5/c1-5-36-28(33)26-23(18-35-16-15-31(3)17-20-11-7-6-8-12-20)30-19(2)24(27(32)34-4)25(26)21-13-9-10-14-22(21)29/h6-14,24-25H,5,15-18H2,1-4H3.

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

5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 513.03 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54221998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).