2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid

C22H28N6O4 — CID 167767742

IUPAC2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CC(C(=O)N4CCN(CC5CCCO5)CC4)C3)nn2)c1
InChIInChI=1S/C22H28N6O4/c29-21(27-7-5-26(6-8-27)13-18-2-1-9-32-18)16-10-17(11-16)28-14-20(24-25-28)19-12-15(22(30)31)3-4-23-19/h3-4,12,14,16-18H,1-2,5-11,13H2,(H,30,31)
InChIKeyWLNYTZPYJQLOHT-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.31
Rot. Bonds6

About 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid

2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 167767742) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID167767742
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CC(C(=O)N4CCN(CC5CCCO5)CC4)C3)nn2)c1
InChIInChI=1S/C22H28N6O4/c29-21(27-7-5-26(6-8-27)13-18-2-1-9-32-18)16-10-17(11-16)28-14-20(24-25-28)19-12-15(22(30)31)3-4-23-19/h3-4,12,14,16-18H,1-2,5-11,13H2,(H,30,31)
InChIKeyWLNYTZPYJQLOHT-UHFFFAOYSA-N
XLogP1.31
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(1-acetylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191477
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95882898
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 66008772
[4-(oxolan-2-ylmethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 78968015
(2-anilinopyrimidin-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 72886454
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032
(5-hydroxy-3-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 63858865
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630
[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]-[(2R,3R)-3-phenyloxolan-2-yl]methanone
CID 136583873
2-[(2S)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342629
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid (CID 167767742) is 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CC(C(=O)N4CCN(CC5CCCO5)CC4)C3)nn2)c1.
What is the InChIKey of 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WLNYTZPYJQLOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c29-21(27-7-5-26(6-8-27)13-18-2-1-9-32-18)16-10-17(11-16)28-14-20(24-25-28)19-12-15(22(30)31)3-4-23-19/h3-4,12,14,16-18H,1-2,5-11,13H2,(H,30,31).
What are the key properties of 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 167767742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).