dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C44H50Cl2N4O6 — CID 54319964

IUPACdimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)N4Cc3ccccc3)CC2)N=C(CCc2ccccc2OC)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H50Cl2N4O6/c1-54-37-15-8-7-12-29(37)16-19-35-40(43(52)55-2)42(39-33(45)13-9-14-34(39)46)41(44(53)56-3)36(47-35)26-38(51)49-22-20-48(21-23-49)32-24-30-17-18-31(25-32)50(30)27-28-10-5-4-6-11-28/h4-15,30-32,40,42H,16-27H2,1-3H3
InChIKeySQXVKDVCWYFVFU-UHFFFAOYSA-N
MW801.81 g/mol
LogP7.12
Rot. Bonds12

About dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54319964) has the molecular formula C44H50Cl2N4O6 and a molecular weight of 801.81 g/mol. Its IUPAC name is dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54319964
Molecular FormulaC44H50Cl2N4O6
Molecular Weight801.81 g/mol
Exact Mass800.31
IUPAC Namedimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)N4Cc3ccccc3)CC2)N=C(CCc2ccccc2OC)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C44H50Cl2N4O6/c1-54-37-15-8-7-12-29(37)16-19-35-40(43(52)55-2)42(39-33(45)13-9-14-34(39)46)41(44(53)56-3)36(47-35)26-38(51)49-22-20-48(21-23-49)32-24-30-17-18-31(25-32)50(30)27-28-10-5-4-6-11-28/h4-15,30-32,40,42H,16-27H2,1-3H3
InChIKeySQXVKDVCWYFVFU-UHFFFAOYSA-N
XLogP7.12
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.81
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54319964) is dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)N4Cc3ccccc3)CC2)N=C(CCc2ccccc2OC)C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SQXVKDVCWYFVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2N4O6/c1-54-37-15-8-7-12-29(37)16-19-35-40(43(52)55-2)42(39-33(45)13-9-14-34(39)46)41(44(53)56-3)36(47-35)26-38(51)49-22-20-48(21-23-49)32-24-30-17-18-31(25-32)50(30)27-28-10-5-4-6-11-28/h4-15,30-32,40,42H,16-27H2,1-3H3.
What are the key properties of dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 801.81 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54319964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).