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

C24H28N2O2 — CID 122499087

IUPAC1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone
SMILESCC(=O)C1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H28N2O2/c1-14(27)23-16-6-15-7-17(23)11-24(9-15,10-16)22(28)8-20-18-4-2-3-5-19(18)21-12-25-13-26(20)21/h2-5,12-13,15-17,20,22-23,28H,6-11H2,1H3
InChIKeyPAOIPDPLGGJICH-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.24
Rot. Bonds4

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

1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone (PubChem CID 122499087) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone
PubChem CID122499087
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone
SMILESCC(=O)C1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2
InChIInChI=1S/C24H28N2O2/c1-14(27)23-16-6-15-7-17(23)11-24(9-15,10-16)22(28)8-20-18-4-2-3-5-19(18)21-12-25-13-26(20)21/h2-5,12-13,15-17,20,22-23,28H,6-11H2,1H3
InChIKeyPAOIPDPLGGJICH-UHFFFAOYSA-N
XLogP4.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone?
The IUPAC name of 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone (CID 122499087) is 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone.
What is the SMILES notation for 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone?
The canonical SMILES for 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone is CC(=O)C1C2CC3CC1CC(C(O)CC1c4ccccc4-c4cncn41)(C3)C2.
What is the InChIKey of 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone?
The InChIKey is PAOIPDPLGGJICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-14(27)23-16-6-15-7-17(23)11-24(9-15,10-16)22(28)8-20-18-4-2-3-5-19(18)21-12-25-13-26(20)21/h2-5,12-13,15-17,20,22-23,28H,6-11H2,1H3.
What are the key properties of 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone?
1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone has a molecular weight of 376.50 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]ethanone is sourced from PubChem (CID 122499087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).