bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate

C26H40N4O8 — CID 165145316

IUPACbis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate
SMILESCOCC1(COC(=O)N2CCN(C(=O)OCC3(COC)C(=O)C4CCN3CC4)CC2)C(=O)C2CCN1CC2
InChIInChI=1S/C26H40N4O8/c1-35-15-25(21(31)19-3-7-29(25)8-4-19)17-37-23(33)27-11-13-28(14-12-27)24(34)38-18-26(16-36-2)22(32)20-5-9-30(26)10-6-20/h19-20H,3-18H2,1-2H3
InChIKeyXIMPWILJPLZRGB-UHFFFAOYSA-N
MW536.63 g/mol
LogP0.24
Rot. Bonds8

About bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate

bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate (PubChem CID 165145316) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate
PubChem CID165145316
Molecular FormulaC26H40N4O8
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate
SMILESCOCC1(COC(=O)N2CCN(C(=O)OCC3(COC)C(=O)C4CCN3CC4)CC2)C(=O)C2CCN1CC2
InChIInChI=1S/C26H40N4O8/c1-35-15-25(21(31)19-3-7-29(25)8-4-19)17-37-23(33)27-11-13-28(14-12-27)24(34)38-18-26(16-36-2)22(32)20-5-9-30(26)10-6-20/h19-20H,3-18H2,1-2H3
InChIKeyXIMPWILJPLZRGB-UHFFFAOYSA-N
XLogP0.24
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate?
The IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate (CID 165145316) is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate is COCC1(COC(=O)N2CCN(C(=O)OCC3(COC)C(=O)C4CCN3CC4)CC2)C(=O)C2CCN1CC2.
What is the InChIKey of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate?
The InChIKey is XIMPWILJPLZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-35-15-25(21(31)19-3-7-29(25)8-4-19)17-37-23(33)27-11-13-28(14-12-27)24(34)38-18-26(16-36-2)22(32)20-5-9-30(26)10-6-20/h19-20H,3-18H2,1-2H3.
What are the key properties of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate?
bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate has a molecular weight of 536.63 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 165145316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).