1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

C26H22N4O3 — CID 92560333

IUPAC1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCC[C@@H]3c3nnc(-c4nccc5ccccc45)o3)coc2c1
InChIInChI=1S/C26H22N4O3/c1-16-8-9-19-18(15-32-22(19)13-16)14-23(31)30-12-4-7-21(30)25-28-29-26(33-25)24-20-6-3-2-5-17(20)10-11-27-24/h2-3,5-6,8-11,13,15,21H,4,7,12,14H2,1H3/t21-/m1/s1
InChIKeyBJGJJEHZHJPQLF-OAQYLSRUSA-N
MW438.49 g/mol
LogP5.25
Rot. Bonds4

About 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone (PubChem CID 92560333) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
PubChem CID92560333
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCc1ccc2c(CC(=O)N3CCC[C@@H]3c3nnc(-c4nccc5ccccc45)o3)coc2c1
InChIInChI=1S/C26H22N4O3/c1-16-8-9-19-18(15-32-22(19)13-16)14-23(31)30-12-4-7-21(30)25-28-29-26(33-25)24-20-6-3-2-5-17(20)10-11-27-24/h2-3,5-6,8-11,13,15,21H,4,7,12,14H2,1H3/t21-/m1/s1
InChIKeyBJGJJEHZHJPQLF-OAQYLSRUSA-N
XLogP5.25
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.25
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
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604
2-(6-methyl-1-benzofuran-3-yl)-1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]ethanone
CID 124957195
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
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 124970536
[(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
(4-fluoro-1H-indol-2-yl)-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 92576736
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239499
2-isoquinolin-1-yl-5-[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92576755

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 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) is 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone is Cc1ccc2c(CC(=O)N3CCC[C@@H]3c3nnc(-c4nccc5ccccc45)o3)coc2c1.
What is the InChIKey of 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The InChIKey is BJGJJEHZHJPQLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-16-8-9-19-18(15-32-22(19)13-16)14-23(31)30-12-4-7-21(30)25-28-29-26(33-25)24-20-6-3-2-5-17(20)10-11-27-24/h2-3,5-6,8-11,13,15,21H,4,7,12,14H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone?
1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone has a molecular weight of 438.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 92560333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).