2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C23H36N2O4 — CID 18463292

IUPAC2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1(CCN2CCCCC2)C2C=CC(C2)C1(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C23H36N2O4/c26-20(27)22(9-15-24-11-3-1-4-12-24)18-7-8-19(17-18)23(22,21(28)29)10-16-25-13-5-2-6-14-25/h7-8,18-19H,1-6,9-17H2,(H,26,27)(H,28,29)
InChIKeyGFUUSNVXHDLKKV-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.09
Rot. Bonds8

About 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 18463292) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID18463292
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESO=C(O)C1(CCN2CCCCC2)C2C=CC(C2)C1(CCN1CCCCC1)C(=O)O
InChIInChI=1S/C23H36N2O4/c26-20(27)22(9-15-24-11-3-1-4-12-24)18-7-8-19(17-18)23(22,21(28)29)10-16-25-13-5-2-6-14-25/h7-8,18-19H,1-6,9-17H2,(H,26,27)(H,28,29)
InChIKeyGFUUSNVXHDLKKV-UHFFFAOYSA-N
XLogP3.09
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 18463292) is 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is O=C(O)C1(CCN2CCCCC2)C2C=CC(C2)C1(CCN1CCCCC1)C(=O)O.
What is the InChIKey of 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is GFUUSNVXHDLKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c26-20(27)22(9-15-24-11-3-1-4-12-24)18-7-8-19(17-18)23(22,21(28)29)10-16-25-13-5-2-6-14-25/h7-8,18-19H,1-6,9-17H2,(H,26,27)(H,28,29).
What are the key properties of 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-piperidin-1-ylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 18463292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).