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

C37H43ClN2O5 — CID 91567119

IUPAC4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(COCCN2CCCCC2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C37H43ClN2O5/c1-26-33(35(41)42)34(29-16-11-17-30(38)24-29)37(36(43)44,32(39-26)25-45-23-22-40-20-9-4-10-21-40)19-18-31(27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-3,5-8,11-17,24,31-34H,4,9-10,18-23,25H2,1H3,(H,41,42)(H,43,44)
InChIKeyKPSHQWCIWWWFFG-UHFFFAOYSA-N
MW631.21 g/mol
LogP7.15
Rot. Bonds13

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

4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 91567119) has the molecular formula C37H43ClN2O5 and a molecular weight of 631.21 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID91567119
Molecular FormulaC37H43ClN2O5
Molecular Weight631.21 g/mol
Exact Mass630.29
IUPAC Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(COCCN2CCCCC2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O
InChIInChI=1S/C37H43ClN2O5/c1-26-33(35(41)42)34(29-16-11-17-30(38)24-29)37(36(43)44,32(39-26)25-45-23-22-40-20-9-4-10-21-40)19-18-31(27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-3,5-8,11-17,24,31-34H,4,9-10,18-23,25H2,1H3,(H,41,42)(H,43,44)
InChIKeyKPSHQWCIWWWFFG-UHFFFAOYSA-N
XLogP7.15
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.21
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 91567119) is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1=NC(COCCN2CCCCC2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is KPSHQWCIWWWFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN2O5/c1-26-33(35(41)42)34(29-16-11-17-30(38)24-29)37(36(43)44,32(39-26)25-45-23-22-40-20-9-4-10-21-40)19-18-31(27-12-5-2-6-13-27)28-14-7-3-8-15-28/h2-3,5-8,11-17,24,31-34H,4,9-10,18-23,25H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 631.21 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-(2-piperidin-1-ylethoxymethyl)-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91567119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).