4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid

C36H39ClN2O5 — CID 58913068

About 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 58913068) has the molecular formula C36H39ClN2O5 and a molecular weight of 615.17 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 58913068
• Molecular Formula: C36H39ClN2O5
• Molecular Weight: 615.17 g/mol
• Exact Mass: 614.25
• IUPAC Name: 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(COCCN2CCCC2)N1
• InChI: InChI=1S/C36H39ClN2O5/c1-25-32(35(40)41)33(28-15-10-16-29(37)23-28)34(31(38-25)24-43-22-20-39-18-8-9-19-39)36(42)44-21-17-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-7,10-16,23,30,33,38H,8-9,17-22,24H2,1H3,(H,40,41)
• InChIKey: FSBBRQMWQHCTBZ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.17
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid (CID 58913068) is 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(COCCN2CCCC2)N1.

What is the InChIKey of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is FSBBRQMWQHCTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O5/c1-25-32(35(40)41)33(28-15-10-16-29(37)23-28)34(31(38-25)24-43-22-20-39-18-8-9-19-39)36(42)44-21-17-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-7,10-16,23,30,33,38H,8-9,17-22,24H2,1H3,(H,40,41).

What are the key properties of 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid?

4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 615.17 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 58913068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).