4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid

C22H20N2O3 — CID 72854481

IUPAC4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3cccc4cccnc34)C2)cc1
InChIInChI=1S/C22H20N2O3/c25-21(19-7-1-4-16-5-2-12-23-20(16)19)24-13-3-6-18(14-24)15-8-10-17(11-9-15)22(26)27/h1-2,4-5,7-12,18H,3,6,13-14H2,(H,26,27)
InChIKeyDTKQZHPXJNBXFL-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.95
Rot. Bonds3

About 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72854481) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72854481
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)c3cccc4cccnc34)C2)cc1
InChIInChI=1S/C22H20N2O3/c25-21(19-7-1-4-16-5-2-12-23-20(16)19)24-13-3-6-18(14-24)15-8-10-17(11-9-15)22(26)27/h1-2,4-5,7-12,18H,3,6,13-14H2,(H,26,27)
InChIKeyDTKQZHPXJNBXFL-UHFFFAOYSA-N
XLogP3.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypiperidin-1-yl)-quinolin-8-ylmethanone
CID 43415800
(3-pyrazin-2-ylpiperidin-1-yl)-quinolin-8-ylmethanone
CID 127246089
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
4-[1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72916751
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 115966148
(4-aminopiperidin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119375001
[(3S)-3-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 95813924
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
(3-methylpiperazin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119578686
[4-(methylamino)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119562051

Frequently Asked Questions

What is the IUPAC name of 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid (CID 72854481) is 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)c3cccc4cccnc34)C2)cc1.
What is the InChIKey of 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is DTKQZHPXJNBXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-21(19-7-1-4-16-5-2-12-23-20(16)19)24-13-3-6-18(14-24)15-8-10-17(11-9-15)22(26)27/h1-2,4-5,7-12,18H,3,6,13-14H2,(H,26,27).
What are the key properties of 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72854481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).