dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H25Cl2N3O5 — CID 67575246

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CC(=O)N2CCNCC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2N3O5/c1-12-17(21(29)31-2)20(18-13(23)5-4-6-14(18)24)19(22(30)32-3)15(26-12)11-16(28)27-9-7-25-8-10-27/h4-6,20,25-26H,7-11H2,1-3H3
InChIKeyMAYKDSWZQZHUMK-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.38
Rot. Bonds5

About dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67575246) has the molecular formula C22H25Cl2N3O5 and a molecular weight of 482.36 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67575246
Molecular FormulaC22H25Cl2N3O5
Molecular Weight482.36 g/mol
Exact Mass481.12
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CC(=O)N2CCNCC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C22H25Cl2N3O5/c1-12-17(21(29)31-2)20(18-13(23)5-4-6-14(18)24)19(22(30)32-3)15(26-12)11-16(28)27-9-7-25-8-10-27/h4-6,20,25-26H,7-11H2,1-3H3
InChIKeyMAYKDSWZQZHUMK-UHFFFAOYSA-N
XLogP2.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15234579
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70203648
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
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70204737
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-[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-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10283856
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
4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204220
4-(2,6-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 139677595
methyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 799405
2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
CID 139982962

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67575246) is dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CC(=O)N2CCNCC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MAYKDSWZQZHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5/c1-12-17(21(29)31-2)20(18-13(23)5-4-6-14(18)24)19(22(30)32-3)15(26-12)11-16(28)27-9-7-25-8-10-27/h4-6,20,25-26H,7-11H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 482.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67575246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).