8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid

C22H23N5O3 — CID 67230543

IUPAC8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid
SMILESO=C(O)N1C(c2nnc3ccccn23)=CCc2cccc(OC3CCCNCC3)c21
InChIInChI=1S/C22H23N5O3/c28-22(29)27-17(21-25-24-19-8-1-2-14-26(19)21)10-9-15-5-3-7-18(20(15)27)30-16-6-4-12-23-13-11-16/h1-3,5,7-8,10,14,16,23H,4,6,9,11-13H2,(H,28,29)
InChIKeyWOVAQZKUZUFCGA-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.33
Rot. Bonds3

About 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid

8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid (PubChem CID 67230543) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid
PubChem CID67230543
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid
SMILESO=C(O)N1C(c2nnc3ccccn23)=CCc2cccc(OC3CCCNCC3)c21
InChIInChI=1S/C22H23N5O3/c28-22(29)27-17(21-25-24-19-8-1-2-14-26(19)21)10-9-15-5-3-7-18(20(15)27)30-16-6-4-12-23-13-11-16/h1-3,5,7-8,10,14,16,23H,4,6,9,11-13H2,(H,28,29)
InChIKeyWOVAQZKUZUFCGA-UHFFFAOYSA-N
XLogP3.33
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid with MolForge

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Related Compounds

4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylic acid
CID 67234704
4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxylic acid
CID 67231057
8-[(4S,5S)-5-fluoroazepan-4-yl]oxy-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline
CID 67230102
4-(2-fluoro-3-methylphenoxy)azepane
CID 107661448
(2S,4S)-N-methoxy-N-methyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-2-carboxamide;dihydrochloride
CID 86654360
carbonic acid;4-(2-chlorophenoxy)piperidine
CID 23722971
(3R)-3-(2-piperidin-4-ylphenoxy)piperidine
CID 58817373
4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]amino]piperidine-1-carboxylic acid
CID 141325023
3-piperidin-3-yl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanamide
CID 119856901
4-(2-cyclopentyloxyphenyl)piperidine
CID 156722248
2-chloro-6-piperidin-4-yloxybenzamide
CID 62497560
2-methyl-4-piperidin-3-yloxy-1,3-dihydroisoindole
CID 84695982

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid?
The IUPAC name of 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid (CID 67230543) is 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid.
What is the SMILES notation for 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid?
The canonical SMILES for 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid is O=C(O)N1C(c2nnc3ccccn23)=CCc2cccc(OC3CCCNCC3)c21.
What is the InChIKey of 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid?
The InChIKey is WOVAQZKUZUFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(29)27-17(21-25-24-19-8-1-2-14-26(19)21)10-9-15-5-3-7-18(20(15)27)30-16-6-4-12-23-13-11-16/h1-3,5,7-8,10,14,16,23H,4,6,9,11-13H2,(H,28,29).
What are the key properties of 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid?
8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-4-yloxy)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4H-quinoline-1-carboxylic acid is sourced from PubChem (CID 67230543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).