dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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

C38H46Cl2N4O6 — CID 23286796

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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
SMILESCOC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C38H46Cl2N4O6/c1-42-24-13-14-25(42)21-26(20-24)43-16-18-44(19-17-43)32(45)22-30-35(38(47)50-4)36(33-27(39)9-7-10-28(33)40)34(37(46)49-3)29(41-30)15-12-23-8-5-6-11-31(23)48-2/h5-11,24-26,36,41H,12-22H2,1-4H3
InChIKeyLGDXHXXBRGPJRA-UHFFFAOYSA-N
MW725.71 g/mol
LogP5.34
Rot. Bonds10

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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

dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 (PubChem CID 23286796) has the molecular formula C38H46Cl2N4O6 and a molecular weight of 725.71 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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
PubChem CID23286796
Molecular FormulaC38H46Cl2N4O6
Molecular Weight725.71 g/mol
Exact Mass724.28
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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
SMILESCOC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C38H46Cl2N4O6/c1-42-24-13-14-25(42)21-26(20-24)43-16-18-44(19-17-43)32(45)22-30-35(38(47)50-4)36(33-27(39)9-7-10-28(33)40)34(37(46)49-3)29(41-30)15-12-23-8-5-6-11-31(23)48-2/h5-11,24-26,36,41H,12-22H2,1-4H3
InChIKeyLGDXHXXBRGPJRA-UHFFFAOYSA-N
XLogP5.34
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 23286796) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 is COC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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?
The InChIKey is LGDXHXXBRGPJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl2N4O6/c1-42-24-13-14-25(42)21-26(20-24)43-16-18-44(19-17-43)32(45)22-30-35(38(47)50-4)36(33-27(39)9-7-10-28(33)40)34(37(46)49-3)29(41-30)15-12-23-8-5-6-11-31(23)48-2/h5-11,24-26,36,41H,12-22H2,1-4H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 has a molecular weight of 725.71 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)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 is sourced from PubChem (CID 23286796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).