3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H22N6O3 — CID 171075816

IUPAC3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3c(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)ncn3C)cc2[nH]1
InChIInChI=1S/C25H22N6O3/c1-13-27-18-6-4-15(10-19(18)28-13)23-22(26-12-30(23)2)14-3-5-17-16(9-14)11-31(25(17)34)20-7-8-21(32)29-24(20)33/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,27,28)(H,29,32,33)
InChIKeyWPYSVBRUARWGTH-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.70
Rot. Bonds3

About 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075816) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075816
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc2ccc(-c3c(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)ncn3C)cc2[nH]1
InChIInChI=1S/C25H22N6O3/c1-13-27-18-6-4-15(10-19(18)28-13)23-22(26-12-30(23)2)14-3-5-17-16(9-14)11-31(25(17)34)20-7-8-21(32)29-24(20)33/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,27,28)(H,29,32,33)
InChIKeyWPYSVBRUARWGTH-UHFFFAOYSA-N
XLogP2.70
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
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-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577392
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-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
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-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
3-[6-[1-methyl-5-(3-piperidin-1-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075129
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
CID 171075429

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2ccc(-c3c(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)ncn3C)cc2[nH]1.
What is the InChIKey of 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WPYSVBRUARWGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-13-27-18-6-4-15(10-19(18)28-13)23-22(26-12-30(23)2)14-3-5-17-16(9-14)11-31(25(17)34)20-7-8-21(32)29-24(20)33/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,27,28)(H,29,32,33).
What are the key properties of 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.49 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).