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

C25H23N5O2 — CID 92576727

IUPAC2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2C1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C25H23N5O2/c31-22(16-29-14-18-7-1-2-8-19(18)15-29)30-13-5-10-21(30)24-27-28-25(32-24)23-20-9-4-3-6-17(20)11-12-26-23/h1-4,6-9,11-12,21H,5,10,13-16H2/t21-/m0/s1
InChIKeyISASBZOITLHRPC-NRFANRHFSA-N
MW425.49 g/mol
LogP3.96
Rot. Bonds4

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

2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 92576727) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID92576727
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1Cc2ccccc2C1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1
InChIInChI=1S/C25H23N5O2/c31-22(16-29-14-18-7-1-2-8-19(18)15-29)30-13-5-10-21(30)24-27-28-25(32-24)23-20-9-4-3-6-17(20)11-12-26-23/h1-4,6-9,11-12,21H,5,10,13-16H2/t21-/m0/s1
InChIKeyISASBZOITLHRPC-NRFANRHFSA-N
XLogP3.96
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 124987517
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604
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
3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
CID 92555986
[(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
2-isoquinolin-1-yl-5-[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92576755
2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243157
1-[3-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110235628
1-[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 92576779

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 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) is 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CN1Cc2ccccc2C1)N1CCC[C@H]1c1nnc(-c2nccc3ccccc23)o1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ISASBZOITLHRPC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-22(16-29-14-18-7-1-2-8-19(18)15-29)30-13-5-10-21(30)24-27-28-25(32-24)23-20-9-4-3-6-17(20)11-12-26-23/h1-4,6-9,11-12,21H,5,10,13-16H2/t21-/m0/s1.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 425.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92576727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).