2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

C24H21ClN4O3 — CID 110224604

IUPAC2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCC2c2nnc(-c3nccc4ccccc34)o2)ccc1Cl
InChIInChI=1S/C24H21ClN4O3/c1-15-13-17(8-9-19(15)25)31-14-21(30)29-12-4-7-20(29)23-27-28-24(32-23)22-18-6-3-2-5-16(18)10-11-26-22/h2-3,5-6,8-11,13,20H,4,7,12,14H2,1H3
InChIKeyJSXGOVMKFKYXFD-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.99
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone

2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110224604) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID110224604
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCCC2c2nnc(-c3nccc4ccccc34)o2)ccc1Cl
InChIInChI=1S/C24H21ClN4O3/c1-15-13-17(8-9-19(15)25)31-14-21(30)29-12-4-7-20(29)23-27-28-24(32-23)22-18-6-3-2-5-16(18)10-11-26-22/h2-3,5-6,8-11,13,20H,4,7,12,14H2,1H3
InChIKeyJSXGOVMKFKYXFD-UHFFFAOYSA-N
XLogP4.99
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92576727
1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 92560333
1-[2-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 124987517
3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
CID 92555986
2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243157
[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124942362
[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124942363
[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 124951993
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224608
(4-fluoro-1H-indol-2-yl)-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 92576736
2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576763
2-(4-chloro-3-methylphenoxy)-1-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 129398154

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 110224604) is 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCCC2c2nnc(-c3nccc4ccccc34)o2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JSXGOVMKFKYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-15-13-17(8-9-19(15)25)31-14-21(30)29-12-4-7-20(29)23-27-28-24(32-23)22-18-6-3-2-5-16(18)10-11-26-22/h2-3,5-6,8-11,13,20H,4,7,12,14H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 448.91 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110224604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).