3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H22N4O4 — CID 171075234

IUPAC3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cccc(CO)c1
InChIInChI=1S/C24H22N4O4/c1-27-12-19(25-22(27)16-4-2-3-14(9-16)13-29)15-5-6-18-17(10-15)11-28(24(18)32)20-7-8-21(30)26-23(20)31/h2-6,9-10,12,20,29H,7-8,11,13H2,1H3,(H,26,30,31)
InChIKeyCNHLTNKEVWOPHB-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.01
Rot. Bonds4

About 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075234) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075234
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cccc(CO)c1
InChIInChI=1S/C24H22N4O4/c1-27-12-19(25-22(27)16-4-2-3-14(9-16)13-29)15-5-6-18-17(10-15)11-28(24(18)32)20-7-8-21(30)26-23(20)31/h2-6,9-10,12,20,29H,7-8,11,13H2,1H3,(H,26,30,31)
InChIKeyCNHLTNKEVWOPHB-UHFFFAOYSA-N
XLogP2.01
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.01
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-[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-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
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-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075702
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
CID 171577475
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-[1-methyl-2-(4-methylcyclohexyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577588
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-[1-[6-(methoxymethyl)-2-pyridinyl]triazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176972204
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075234) is 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1cccc(CO)c1.
What is the InChIKey of 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CNHLTNKEVWOPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-27-12-19(25-22(27)16-4-2-3-14(9-16)13-29)15-5-6-18-17(10-15)11-28(24(18)32)20-7-8-21(30)26-23(20)31/h2-6,9-10,12,20,29H,7-8,11,13H2,1H3,(H,26,30,31).
What are the key properties of 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 430.46 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).