4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

C36H41ClN2O5 — CID 69429006

IUPAC4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1NC(COCCN2CCCC2)=C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C36H41ClN2O5/c1-25-36(35(42)43,18-17-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(28-15-10-16-29(37)23-28)32(34(40)41)31(38-25)24-44-22-21-39-19-8-9-20-39/h2-7,10-16,23,25,30,33,38H,8-9,17-22,24H2,1H3,(H,40,41)(H,42,43)
InChIKeyXSTNUSHCFWNAGV-UHFFFAOYSA-N
MW617.19 g/mol
LogP6.55
Rot. Bonds13

About 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 69429006) has the molecular formula C36H41ClN2O5 and a molecular weight of 617.19 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
PubChem CID69429006
Molecular FormulaC36H41ClN2O5
Molecular Weight617.19 g/mol
Exact Mass616.27
IUPAC Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1NC(COCCN2CCCC2)=C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C36H41ClN2O5/c1-25-36(35(42)43,18-17-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(28-15-10-16-29(37)23-28)32(34(40)41)31(38-25)24-44-22-21-39-19-8-9-20-39/h2-7,10-16,23,25,30,33,38H,8-9,17-22,24H2,1H3,(H,40,41)(H,42,43)
InChIKeyXSTNUSHCFWNAGV-UHFFFAOYSA-N
XLogP6.55
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (CID 69429006) is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is CC1NC(COCCN2CCCC2)=C(C(=O)O)C(c2cccc(Cl)c2)C1(CCC(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is XSTNUSHCFWNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O5/c1-25-36(35(42)43,18-17-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27)33(28-15-10-16-29(37)23-28)32(34(40)41)31(38-25)24-44-22-21-39-19-8-9-20-39/h2-7,10-16,23,25,30,33,38H,8-9,17-22,24H2,1H3,(H,40,41)(H,42,43).
What are the key properties of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 617.19 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 69429006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).