2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

C22H24N4O3 — CID 56710759

IUPAC2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCC(c2cc(CC(=O)O)[nH]n2)CC1
InChIInChI=1S/C22H24N4O3/c1-13-4-3-5-16-10-18(14(2)23-21(13)16)22(29)26-8-6-15(7-9-26)19-11-17(24-25-19)12-20(27)28/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyBASBLBAUHTWZHG-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid

2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (PubChem CID 56710759) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
PubChem CID56710759
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCC(c2cc(CC(=O)O)[nH]n2)CC1
InChIInChI=1S/C22H24N4O3/c1-13-4-3-5-16-10-18(14(2)23-21(13)16)22(29)26-8-6-15(7-9-26)19-11-17(24-25-19)12-20(27)28/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyBASBLBAUHTWZHG-UHFFFAOYSA-N
XLogP3.22
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(2-methyl-1H-benzimidazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56721249
2-[3-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56711368
2-[3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 118782975
(2,8-dimethylquinolin-3-yl)-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 119073266
2-[3-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56710651
(2,8-dimethylquinolin-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 119064930
(8aS)-7-(2,8-dimethylquinoline-3-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126430589
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 56716769
[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72907250
2-[3-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid
CID 56715583
(2,8-dimethylquinolin-3-yl)-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 154569329
2,9-diazaspiro[4.5]decan-2-yl-(2,8-dimethylquinolin-3-yl)methanone;dihydrochloride
CID 154890513

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid (CID 56710759) is 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is Cc1nc2c(C)cccc2cc1C(=O)N1CCC(c2cc(CC(=O)O)[nH]n2)CC1.
What is the InChIKey of 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
The InChIKey is BASBLBAUHTWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-4-3-5-16-10-18(14(2)23-21(13)16)22(29)26-8-6-15(7-9-26)19-11-17(24-25-19)12-20(27)28/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid?
2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 56710759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).