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

C25H21N5O3 — CID 171075429

IUPAC3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ncn1C
InChIInChI=1S/C25H21N5O3/c1-14-3-4-15(11-26)9-19(14)23-22(27-13-29(23)2)16-5-6-18-17(10-16)12-30(25(18)33)20-7-8-21(31)28-24(20)32/h3-6,9-10,13,20H,7-8,12H2,1-2H3,(H,28,31,32)
InChIKeyAAAVIHOXDBWISS-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.70
Rot. Bonds3

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

3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile (PubChem CID 171075429) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
PubChem CID171075429
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ncn1C
InChIInChI=1S/C25H21N5O3/c1-14-3-4-15(11-26)9-19(14)23-22(27-13-29(23)2)16-5-6-18-17(10-16)12-30(25(18)33)20-7-8-21(31)28-24(20)32/h3-6,9-10,13,20H,7-8,12H2,1-2H3,(H,28,31,32)
InChIKeyAAAVIHOXDBWISS-UHFFFAOYSA-N
XLogP2.70
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.70
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-[5-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
3-[6-[5-(2,5-dimethylthiophen-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075609
3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[6-[1-methyl-5-(4-propan-2-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075168
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
(3S)-3-[6-[1-methyl-5-(1,2-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577658
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075816
3-[6-[5-[7-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-3,5-dimethylphenyl]-2,3-dihydro-1-benzofuran-5-yl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174286053

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile (CID 171075429) is 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ncn1C.
What is the InChIKey of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile?
The InChIKey is AAAVIHOXDBWISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-14-3-4-15(11-26)9-19(14)23-22(27-13-29(23)2)16-5-6-18-17(10-16)12-30(25(18)33)20-7-8-21(31)28-24(20)32/h3-6,9-10,13,20H,7-8,12H2,1-2H3,(H,28,31,32).
What are the key properties of 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile?
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 171075429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).