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

C44H57Cl2N5O6 — CID 10212876

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2ccccc2COCCN2CCCC2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H57Cl2N5O6/c1-48-31-14-15-32(48)26-33(25-31)50-19-21-51(22-20-50)38(52)27-37-41(44(54)56-3)42(39-34(45)11-8-12-35(39)46)40(43(53)55-2)36(47-37)16-13-29-9-4-5-10-30(29)28-57-24-23-49-17-6-7-18-49/h4-5,8-12,31-33,42,47H,6-7,13-28H2,1-3H3
InChIKeyJSAHKBYZTIJHTB-UHFFFAOYSA-N
MW822.87 g/mol
LogP5.94
Rot. Bonds14

About 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

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 (PubChem CID 10212876) has the molecular formula C44H57Cl2N5O6 and a molecular weight of 822.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10212876
Molecular FormulaC44H57Cl2N5O6
Molecular Weight822.87 g/mol
Exact Mass821.37
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2ccccc2COCCN2CCCC2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H57Cl2N5O6/c1-48-31-14-15-32(48)26-33(25-31)50-19-21-51(22-20-50)38(52)27-37-41(44(54)56-3)42(39-34(45)11-8-12-35(39)46)40(43(53)55-2)36(47-37)16-13-29-9-4-5-10-30(29)28-57-24-23-49-17-6-7-18-49/h4-5,8-12,31-33,42,47H,6-7,13-28H2,1-3H3
InChIKeyJSAHKBYZTIJHTB-UHFFFAOYSA-N
XLogP5.94
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2ccccc2COCCN2CCCC2)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-[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?
The InChIKey is JSAHKBYZTIJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57Cl2N5O6/c1-48-31-14-15-32(48)26-33(25-31)50-19-21-51(22-20-50)38(52)27-37-41(44(54)56-3)42(39-34(45)11-8-12-35(39)46)40(43(53)55-2)36(47-37)16-13-29-9-4-5-10-30(29)28-57-24-23-49-17-6-7-18-49/h4-5,8-12,31-33,42,47H,6-7,13-28H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 822.87 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10212876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).