2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone

C35H42Cl2N4O2 — CID 54378347

IUPAC2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone
SMILESCC1=C(CC(=O)c2ccccc2)N=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)C(C)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C35H42Cl2N4O2/c1-22-30(20-32(42)24-8-5-4-6-9-24)38-31(23(2)34(22)35-28(36)10-7-11-29(35)37)21-33(43)41-16-14-40(15-17-41)27-18-25-12-13-26(19-27)39(25)3/h4-11,23,25-27,34H,12-21H2,1-3H3
InChIKeyUYDUGCMBVARVHY-UHFFFAOYSA-N
MW621.65 g/mol
LogP6.87
Rot. Bonds7

About 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone

2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone (PubChem CID 54378347) has the molecular formula C35H42Cl2N4O2 and a molecular weight of 621.65 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone
PubChem CID54378347
Molecular FormulaC35H42Cl2N4O2
Molecular Weight621.65 g/mol
Exact Mass620.27
IUPAC Name2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone
SMILESCC1=C(CC(=O)c2ccccc2)N=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)C(C)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C35H42Cl2N4O2/c1-22-30(20-32(42)24-8-5-4-6-9-24)38-31(23(2)34(22)35-28(36)10-7-11-29(35)37)21-33(43)41-16-14-40(15-17-41)27-18-25-12-13-26(19-27)39(25)3/h4-11,23,25-27,34H,12-21H2,1-3H3
InChIKeyUYDUGCMBVARVHY-UHFFFAOYSA-N
XLogP6.87
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone 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

dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90743259
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-(2-pyrrolidin-1-ylethoxymethyl)phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10212876
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 138382667
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]ethyl]-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10234539
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70203648
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-hydroxy-8-propan-2-yl-3-bicyclo[3.2.1]octanyl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91373383
dimethyl (4S)-2-(benzenesulfinylmethyl)-4-(2,6-dichlorophenyl)-6-[2-[4-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 20638473
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10284471
4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204420
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-(2-chloro-3-methylphenyl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 136535913
2-(3-benzoylphenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 12805065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone (CID 54378347) is 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone is CC1=C(CC(=O)c2ccccc2)N=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)C(C)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is UYDUGCMBVARVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4O2/c1-22-30(20-32(42)24-8-5-4-6-9-24)38-31(23(2)34(22)35-28(36)10-7-11-29(35)37)21-33(43)41-16-14-40(15-17-41)27-18-25-12-13-26(19-27)39(25)3/h4-11,23,25-27,34H,12-21H2,1-3H3.
What are the key properties of 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone?
2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 621.65 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichlorophenyl)-3,5-dimethyl-6-phenacyl-3,4-dihydropyridin-2-yl]-1-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 54378347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).