3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol

C25H32N2O3 — CID 122498948

IUPAC3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol
SMILESOCCCOC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C25H32N2O3/c28-6-3-7-30-25-11-16-8-17(12-25)24(18(9-16)13-25)23(29)10-21-19-4-1-2-5-20(19)22-14-26-15-27(21)22/h1-2,4-5,14-18,21,23-24,28-29H,3,6-13H2
InChIKeyQNTKXWHAAHVEFF-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.80
Rot. Bonds7

About 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol

3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol (PubChem CID 122498948) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol
PubChem CID122498948
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol
SMILESOCCCOC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2
InChIInChI=1S/C25H32N2O3/c28-6-3-7-30-25-11-16-8-17(12-25)24(18(9-16)13-25)23(29)10-21-19-4-1-2-5-20(19)22-14-26-15-27(21)22/h1-2,4-5,14-18,21,23-24,28-29H,3,6-13H2
InChIKeyQNTKXWHAAHVEFF-UHFFFAOYSA-N
XLogP3.80
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol?
The IUPAC name of 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol (CID 122498948) is 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol?
The canonical SMILES for 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol is OCCCOC12CC3CC(C1)C(C(O)CC1c4ccccc4-c4cncn41)C(C3)C2.
What is the InChIKey of 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol?
The InChIKey is QNTKXWHAAHVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-6-3-7-30-25-11-16-8-17(12-25)24(18(9-16)13-25)23(29)10-21-19-4-1-2-5-20(19)22-14-26-15-27(21)22/h1-2,4-5,14-18,21,23-24,28-29H,3,6-13H2.
What are the key properties of 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol?
3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol has a molecular weight of 408.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl]oxy]propan-1-ol is sourced from PubChem (CID 122498948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).