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

C37H44Cl2N4O6 — CID 10305635

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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(CCc2ccccc2O)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H44Cl2N4O6/c1-41-23-12-13-24(41)20-25(19-23)42-15-17-43(18-16-42)31(45)21-29-34(37(47)49-3)35(32-26(38)8-6-9-27(32)39)33(36(46)48-2)28(40-29)14-11-22-7-4-5-10-30(22)44/h4-10,23-25,35,40,44H,11-21H2,1-3H3
InChIKeyXHBHLQKQFLCOEZ-UHFFFAOYSA-N
MW711.69 g/mol
LogP5.03
Rot. Bonds9

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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-hydroxyphenyl)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 10305635) has the molecular formula C37H44Cl2N4O6 and a molecular weight of 711.69 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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-hydroxyphenyl)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 CID10305635
Molecular FormulaC37H44Cl2N4O6
Molecular Weight711.69 g/mol
Exact Mass710.26
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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(CCc2ccccc2O)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H44Cl2N4O6/c1-41-23-12-13-24(41)20-25(19-23)42-15-17-43(18-16-42)31(45)21-29-34(37(47)49-3)35(32-26(38)8-6-9-27(32)39)33(36(46)48-2)28(40-29)14-11-22-7-4-5-10-30(22)44/h4-10,23-25,35,40,44H,11-21H2,1-3H3
InChIKeyXHBHLQKQFLCOEZ-UHFFFAOYSA-N
XLogP5.03
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.69
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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 10305635) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(CCc2ccccc2O)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-hydroxyphenyl)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 XHBHLQKQFLCOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N4O6/c1-41-23-12-13-24(41)20-25(19-23)42-15-17-43(18-16-42)31(45)21-29-34(37(47)49-3)35(32-26(38)8-6-9-27(32)39)33(36(46)48-2)28(40-29)14-11-22-7-4-5-10-30(22)44/h4-10,23-25,35,40,44H,11-21H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)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-hydroxyphenyl)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 711.69 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 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-hydroxyphenyl)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 10305635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).