3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C17H20N3O4- — CID 5086861

IUPAC3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/p-1
InChIKeyGJLWJVXHLAZRSS-UHFFFAOYSA-M
MW330.36 g/mol
LogP-0.73
Rot. Bonds3

About 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 5086861) has the molecular formula C17H20N3O4- and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID5086861
Molecular FormulaC17H20N3O4-
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C2CCC(O2)C1C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/p-1
InChIKeyGJLWJVXHLAZRSS-UHFFFAOYSA-M
XLogP-0.73
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 5086861) is 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])C1C2CCC(O2)C1C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GJLWJVXHLAZRSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/p-1.
What are the key properties of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 330.36 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 5086861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).