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

C22H29ClN2O6 — CID 67923051

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

3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67923051) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67923051
• Molecular Formula: C22H29ClN2O6
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.17
• IUPAC Name: 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C22H29ClN2O6/c1-4-31-22(27)20-17(13-30-12-11-29-10-9-24)25-14(2)18(21(26)28-3)19(20)15-7-5-6-8-16(15)23/h5-8,19,25H,4,9-13,24H2,1-3H3/t19-/m1/s1
• InChIKey: PKFZQKKAWFLIHX-LJQANCHMSA-N
• XLogP: 2.28
• TPSA: 109.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	2.28
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 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67923051) is 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl.

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

The InChIKey is PKFZQKKAWFLIHX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c1-4-31-22(27)20-17(13-30-12-11-29-10-9-24)25-14(2)18(21(26)28-3)19(20)15-7-5-6-8-16(15)23/h5-8,19,25H,4,9-13,24H2,1-3H3/t19-/m1/s1.

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

3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 452.94 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67923051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).