4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C26H30ClN3O4 — CID 155047586

IUPAC4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)O)C3)CC2)cc1
InChIInChI=1S/C26H30ClN3O4/c1-2-34-25(31)20-5-9-23(10-6-20)29-15-13-28(14-16-29)17-21-18-30(26(32)33)12-11-24(21)19-3-7-22(27)8-4-19/h3-10H,2,11-18H2,1H3,(H,32,33)
InChIKeySIKVWTZEKSCATJ-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.48
Rot. Bonds6

About 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 155047586) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID155047586
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)O)C3)CC2)cc1
InChIInChI=1S/C26H30ClN3O4/c1-2-34-25(31)20-5-9-23(10-6-20)29-15-13-28(14-16-29)17-21-18-30(26(32)33)12-11-24(21)19-3-7-22(27)8-4-19/h3-10H,2,11-18H2,1H3,(H,32,33)
InChIKeySIKVWTZEKSCATJ-UHFFFAOYSA-N
XLogP4.48
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
ethyl 4-[4-[[5-[[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 164982138
ethyl 4-[4-[[(1Z)-2-bromocycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25139193
tert-butyl (1R,4R)-5-[[4-(4-chlorophenyl)-3-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 162372942
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
ethyl 4-[4-(4-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079814
ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227283
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]ethanone;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 160831201

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 155047586) is 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)O)C3)CC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is SIKVWTZEKSCATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-2-34-25(31)20-5-9-23(10-6-20)29-15-13-28(14-16-29)17-21-18-30(26(32)33)12-11-24(21)19-3-7-22(27)8-4-19/h3-10H,2,11-18H2,1H3,(H,32,33).
What are the key properties of 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 484.00 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 155047586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).