bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate

C26H44N2O4 — CID 155075622

IUPACbis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCC(C)(OC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2)C1CCNCC1
InChIInChI=1S/C26H44N2O4/c1-23(2,19-5-15-27-16-6-19)31-21(29)25-9-12-26(13-10-25,14-11-25)22(30)32-24(3,4)20-7-17-28-18-8-20/h19-20,27-28H,5-18H2,1-4H3
InChIKeyCQMMKAUUPPSDPL-UHFFFAOYSA-N
MW448.65 g/mol
LogP3.97
Rot. Bonds6

About bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate

bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 155075622) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID155075622
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Namebis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCC(C)(OC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2)C1CCNCC1
InChIInChI=1S/C26H44N2O4/c1-23(2,19-5-15-27-16-6-19)31-21(29)25-9-12-26(13-10-25,14-11-25)22(30)32-24(3,4)20-7-17-28-18-8-20/h19-20,27-28H,5-18H2,1-4H3
InChIKeyCQMMKAUUPPSDPL-UHFFFAOYSA-N
XLogP3.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate (CID 155075622) is bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate is CC(C)(OC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2)C1CCNCC1.
What is the InChIKey of bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is CQMMKAUUPPSDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-23(2,19-5-15-27-16-6-19)31-21(29)25-9-12-26(13-10-25,14-11-25)22(30)32-24(3,4)20-7-17-28-18-8-20/h19-20,27-28H,5-18H2,1-4H3.
What are the key properties of bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 448.65 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 155075622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).