1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone

C22H24N2O — CID 122499251

IUPAC1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N2O/c25-21(22-9-14-5-15(10-22)7-16(6-14)11-22)8-19-17-3-1-2-4-18(17)20-12-23-13-24(19)20/h1-4,12-16,19H,5-11H2
InChIKeyCEFJGTUTXUUDGD-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.63
Rot. Bonds3

About 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone

1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone (PubChem CID 122499251) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
PubChem CID122499251
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone
SMILESO=C(CC1c2ccccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24N2O/c25-21(22-9-14-5-15(10-22)7-16(6-14)11-22)8-19-17-3-1-2-4-18(17)20-12-23-13-24(19)20/h1-4,12-16,19H,5-11H2
InChIKeyCEFJGTUTXUUDGD-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone (CID 122499251) is 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone is O=C(CC1c2ccccc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
The InChIKey is CEFJGTUTXUUDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c25-21(22-9-14-5-15(10-22)7-16(6-14)11-22)8-19-17-3-1-2-4-18(17)20-12-23-13-24(19)20/h1-4,12-16,19H,5-11H2.
What are the key properties of 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone?
1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone has a molecular weight of 332.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanone is sourced from PubChem (CID 122499251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).