2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile

C24H19N5O3 — CID 171577475

IUPAC2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccccc1C#N
InChIInChI=1S/C24H19N5O3/c1-28-13-19(26-22(28)17-5-3-2-4-15(17)11-25)14-6-7-18-16(10-14)12-29(24(18)32)20-8-9-21(30)27-23(20)31/h2-7,10,13,20H,8-9,12H2,1H3,(H,27,30,31)
InChIKeyVVCABNOGDKRVOF-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.39
Rot. Bonds3

About 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile

2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile (PubChem CID 171577475) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
PubChem CID171577475
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccccc1C#N
InChIInChI=1S/C24H19N5O3/c1-28-13-19(26-22(28)17-5-3-2-4-15(17)11-25)14-6-7-18-16(10-14)12-29(24(18)32)20-8-9-21(30)27-23(20)31/h2-7,10,13,20H,8-9,12H2,1H3,(H,27,30,31)
InChIKeyVVCABNOGDKRVOF-UHFFFAOYSA-N
XLogP2.39
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[2-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
3-[6-[2-(1H-indol-5-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240855
3-[6-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577605
3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075234
3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075983
3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075702
3-[6-[1-methyl-2-(4-methylcyclohexyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577588
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile
CID 166173907
6-amino-5-cyclopropyl-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile
CID 156867488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile (CID 171577475) is 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile is Cn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccccc1C#N.
What is the InChIKey of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile?
The InChIKey is VVCABNOGDKRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3/c1-28-13-19(26-22(28)17-5-3-2-4-15(17)11-25)14-6-7-18-16(10-14)12-29(24(18)32)20-8-9-21(30)27-23(20)31/h2-7,10,13,20H,8-9,12H2,1H3,(H,27,30,31).
What are the key properties of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile?
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile has a molecular weight of 425.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile is sourced from PubChem (CID 171577475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).