4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

C45H49ClN2O7 — CID 69428987

IUPAC4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1
InChIInChI=1S/C45H49ClN2O7/c1-31-40(42(49)50)41(36-18-11-19-37(46)28-36)45(43(51)52,24-20-38(34-14-7-3-8-15-34)35-16-9-4-10-17-35)39(47-31)30-54-27-23-32-21-25-48(26-22-32)44(53)55-29-33-12-5-2-6-13-33/h2-19,28,32,38-39,41,47H,20-27,29-30H2,1H3,(H,49,50)(H,51,52)
InChIKeyASWDCBNYYKJFAK-UHFFFAOYSA-N
MW765.35 g/mol
LogP8.89
Rot. Bonds15

About 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid

4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 69428987) has the molecular formula C45H49ClN2O7 and a molecular weight of 765.35 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
PubChem CID69428987
Molecular FormulaC45H49ClN2O7
Molecular Weight765.35 g/mol
Exact Mass764.32
IUPAC Name4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1
InChIInChI=1S/C45H49ClN2O7/c1-31-40(42(49)50)41(36-18-11-19-37(46)28-36)45(43(51)52,24-20-38(34-14-7-3-8-15-34)35-16-9-4-10-17-35)39(47-31)30-54-27-23-32-21-25-48(26-22-32)44(53)55-29-33-12-5-2-6-13-33/h2-19,28,32,38-39,41,47H,20-27,29-30H2,1H3,(H,49,50)(H,51,52)
InChIKeyASWDCBNYYKJFAK-UHFFFAOYSA-N
XLogP8.89
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.35
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-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

Related Compounds

3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70118629
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
benzyl 4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 166066135
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
4-(3-chlorophenyl)-3-(2-cyanoethyl)-2-methyl-5-phenylmethoxycarbonyl-6-(trifluoromethyl)-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69430604
4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid
CID 69429968
2-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]ethyliminoazanide
CID 165383584
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid (CID 69428987) is 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ASWDCBNYYKJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN2O7/c1-31-40(42(49)50)41(36-18-11-19-37(46)28-36)45(43(51)52,24-20-38(34-14-7-3-8-15-34)35-16-9-4-10-17-35)39(47-31)30-54-27-23-32-21-25-48(26-22-32)44(53)55-29-33-12-5-2-6-13-33/h2-19,28,32,38-39,41,47H,20-27,29-30H2,1H3,(H,49,50)(H,51,52).
What are the key properties of 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 765.35 g/mol, XLogP of 8.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 69428987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).