2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one

C21H23N3O3 — CID 97276536

IUPAC2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
SMILESCC(C)c1cc([C@@H]2CCCN2C(=O)Cn2ccc3ccccc3c2=O)no1
InChIInChI=1S/C21H23N3O3/c1-14(2)19-12-17(22-27-19)18-8-5-10-24(18)20(25)13-23-11-9-15-6-3-4-7-16(15)21(23)26/h3-4,6-7,9,11-12,14,18H,5,8,10,13H2,1-2H3/t18-/m0/s1
InChIKeyAACUEGIMYFHUOO-SFHVURJKSA-N
MW365.43 g/mol
LogP3.48
Rot. Bonds4

About 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one

2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one (PubChem CID 97276536) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
PubChem CID97276536
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
SMILESCC(C)c1cc([C@@H]2CCCN2C(=O)Cn2ccc3ccccc3c2=O)no1
InChIInChI=1S/C21H23N3O3/c1-14(2)19-12-17(22-27-19)18-8-5-10-24(18)20(25)13-23-11-9-15-6-3-4-7-16(15)21(23)26/h3-4,6-7,9,11-12,14,18H,5,8,10,13H2,1-2H3/t18-/m0/s1
InChIKeyAACUEGIMYFHUOO-SFHVURJKSA-N
XLogP3.48
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 97117905
3-methoxy-1-[2-oxo-2-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]pyridin-2-one
CID 97278881
2-(2-phenylimidazol-1-yl)-1-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 72905209
2-methyl-1-[2-oxo-2-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]quinolin-4-one
CID 72902416
3-[2-oxo-2-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 118786758
3-imidazo[1,2-a]pyridin-2-yl-1-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50959448
1-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95051971
3-[2-oxo-2-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]-1,3-diazinane-2,4-dione
CID 72894969
(2-fluorophenyl)-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731704
(2R)-N-phenyl-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 93070295
2-indol-1-yl-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779588
[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 91782819

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one (CID 97276536) is 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one is CC(C)c1cc([C@@H]2CCCN2C(=O)Cn2ccc3ccccc3c2=O)no1.
What is the InChIKey of 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
The InChIKey is AACUEGIMYFHUOO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(2)19-12-17(22-27-19)18-8-5-10-24(18)20(25)13-23-11-9-15-6-3-4-7-16(15)21(23)26/h3-4,6-7,9,11-12,14,18H,5,8,10,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one?
2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one has a molecular weight of 365.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one is sourced from PubChem (CID 97276536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).