3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid

C18H20N2O2 — CID 110112169

IUPAC3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid
SMILESCN1CCC(c2cccc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C18H20N2O2/c1-20-10-8-13(9-11-20)16-6-3-7-17(19-16)14-4-2-5-15(12-14)18(21)22/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyAHYBFQSUBPMORP-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.26
Rot. Bonds3

About 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid

3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid (PubChem CID 110112169) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid
PubChem CID110112169
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid
SMILESCN1CCC(c2cccc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C18H20N2O2/c1-20-10-8-13(9-11-20)16-6-3-7-17(19-16)14-4-2-5-15(12-14)18(21)22/h2-7,12-13H,8-11H2,1H3,(H,21,22)
InChIKeyAHYBFQSUBPMORP-UHFFFAOYSA-N
XLogP3.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid (CID 110112169) is 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid is CN1CCC(c2cccc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid?
The InChIKey is AHYBFQSUBPMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20-10-8-13(9-11-20)16-6-3-7-17(19-16)14-4-2-5-15(12-14)18(21)22/h2-7,12-13H,8-11H2,1H3,(H,21,22).
What are the key properties of 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid?
3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-methylpiperidin-4-yl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 110112169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).