2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one

C24H25N3O3 — CID 123872119

IUPAC2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one
SMILESCCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(C3CCC3)C4=O)cc2)c1=O
InChIInChI=1S/C24H25N3O3/c1-2-26-22(28)15-25(24(26)30)13-16-6-8-17(9-7-16)18-10-11-21-19(12-18)14-27(23(21)29)20-4-3-5-20/h6-12,15,20,28H,2-5,13-14H2,1H3
InChIKeyRKDZLWQCECIVDB-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.60
Rot. Bonds5

About 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one

2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one (PubChem CID 123872119) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one
PubChem CID123872119
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one
SMILESCCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(C3CCC3)C4=O)cc2)c1=O
InChIInChI=1S/C24H25N3O3/c1-2-26-22(28)15-25(24(26)30)13-16-6-8-17(9-7-16)18-10-11-21-19(12-18)14-27(23(21)29)20-4-3-5-20/h6-12,15,20,28H,2-5,13-14H2,1H3
InChIKeyRKDZLWQCECIVDB-UHFFFAOYSA-N
XLogP3.60
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-5-[4-[[4-hydroxy-3-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]-3H-isoindol-1-one
CID 123727920
5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-2-(2-fluoroethyl)-3H-isoindol-1-one
CID 123361951
4-[2-(1-ethylpiperidin-4-yl)-1-oxo-3H-isoindol-5-yl]benzonitrile
CID 25221204
5-[4-[(3-ethyl-4-hydroxy-5-methyl-2-oxoimidazol-1-yl)methyl]phenyl]-2-(3,3,3-trifluoro-2-hydroxypropyl)-3H-isoindol-1-one
CID 123828484
1-[(4-bromophenyl)methyl]-3-(cyclobutylmethyl)-4-hydroxyimidazol-2-one
CID 90902067
1-[[4-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-3-methylphenyl]methyl]-3-methylimidazolidine-2,4-dione
CID 67172819
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
4-chloro-N-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 58707854
1-[[4-[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-4-hydroxy-3-(2-methylpropyl)imidazol-2-one
CID 91332876
4-tert-butyl-N-[4-(2-cyclopentyl-3-oxo-1H-isoindol-5-yl)phenyl]benzamide
CID 141304329
2-cyclohexyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]-3H-isoindol-1-one
CID 12043715
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
CID 3062508

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one (CID 123872119) is 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one is CCn1c(O)cn(Cc2ccc(-c3ccc4c(c3)CN(C3CCC3)C4=O)cc2)c1=O.
What is the InChIKey of 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one?
The InChIKey is RKDZLWQCECIVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-26-22(28)15-25(24(26)30)13-16-6-8-17(9-7-16)18-10-11-21-19(12-18)14-27(23(21)29)20-4-3-5-20/h6-12,15,20,28H,2-5,13-14H2,1H3.
What are the key properties of 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one?
2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[4-[(3-ethyl-4-hydroxy-2-oxoimidazol-1-yl)methyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 123872119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).