3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid

C18H18N2O4 — CID 70237355

IUPAC3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccccn2)c1C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H18N2O4/c21-17(22)12-6-4-11(5-7-12)15-13(18(23)24)8-10-20-16(15)14-3-1-2-9-19-14/h1-3,8-12H,4-7H2,(H,21,22)(H,23,24)
InChIKeyPARSIRUQMVERFY-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid

3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid (PubChem CID 70237355) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid
PubChem CID70237355
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccccn2)c1C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H18N2O4/c21-17(22)12-6-4-11(5-7-12)15-13(18(23)24)8-10-20-16(15)14-3-1-2-9-19-14/h1-3,8-12H,4-7H2,(H,21,22)(H,23,24)
InChIKeyPARSIRUQMVERFY-UHFFFAOYSA-N
XLogP3.20
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid?
The IUPAC name of 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid (CID 70237355) is 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccccn2)c1C1CCC(C(=O)O)CC1.
What is the InChIKey of 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid?
The InChIKey is PARSIRUQMVERFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(22)12-6-4-11(5-7-12)15-13(18(23)24)8-10-20-16(15)14-3-1-2-9-19-14/h1-3,8-12H,4-7H2,(H,21,22)(H,23,24).
What are the key properties of 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid?
3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxycyclohexyl)-2-pyridin-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 70237355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).