dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H31Cl2N3O6 — CID 70203648

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)c2ccccc2)NC(CC(=O)N2CCN(C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C30H31Cl2N3O6/c1-34-12-14-35(15-13-34)24(37)17-22-27(30(39)41-3)28(25-19(31)10-7-11-20(25)32)26(29(38)40-2)21(33-22)16-23(36)18-8-5-4-6-9-18/h4-11,28,33H,12-17H2,1-3H3
InChIKeyLPZOMVINYPFBEM-UHFFFAOYSA-N
MW600.50 g/mol
LogP3.97
Rot. Bonds8

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70203648) has the molecular formula C30H31Cl2N3O6 and a molecular weight of 600.50 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70203648
Molecular FormulaC30H31Cl2N3O6
Molecular Weight600.50 g/mol
Exact Mass599.16
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)c2ccccc2)NC(CC(=O)N2CCN(C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C30H31Cl2N3O6/c1-34-12-14-35(15-13-34)24(37)17-22-27(30(39)41-3)28(25-19(31)10-7-11-20(25)32)26(29(38)40-2)21(33-22)16-23(36)18-8-5-4-6-9-18/h4-11,28,33H,12-17H2,1-3H3
InChIKeyLPZOMVINYPFBEM-UHFFFAOYSA-N
XLogP3.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67575246
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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204041
4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70200858
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
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
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-(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-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204420
4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70341445
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70203648) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CC(=O)c2ccccc2)NC(CC(=O)N2CCN(C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LPZOMVINYPFBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O6/c1-34-12-14-35(15-13-34)24(37)17-22-27(30(39)41-3)28(25-19(31)10-7-11-20(25)32)26(29(38)40-2)21(33-22)16-23(36)18-8-5-4-6-9-18/h4-11,28,33H,12-17H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 600.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70203648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).