3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol

C22H26N2O2 — CID 134195133

IUPAC3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol
SMILESO[C@H](C[C@H]1c2ccccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H26N2O2/c25-20(21-7-14-5-15(8-21)10-22(26,9-14)12-21)6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19/h1-4,11,13-15,18,20,25-26H,5-10,12H2/t14?,15?,18-,20+,21?,22?/m0/s1
InChIKeyIWDOPYNHQGGZOY-TZVZJHEJSA-N
MW350.46 g/mol
LogP3.54
Rot. Bonds3

About 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol

3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol (PubChem CID 134195133) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol
PubChem CID134195133
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol
SMILESO[C@H](C[C@H]1c2ccccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H26N2O2/c25-20(21-7-14-5-15(8-21)10-22(26,9-14)12-21)6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19/h1-4,11,13-15,18,20,25-26H,5-10,12H2/t14?,15?,18-,20+,21?,22?/m0/s1
InChIKeyIWDOPYNHQGGZOY-TZVZJHEJSA-N
XLogP3.54
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-1-adamantyl] dihydrogen phosphate
CID 134195249
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 122499160
decasodium;[3-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-1-adamantyl] phosphate;[1-(3-hydroxy-1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] phosphate;bis([1-(4-hydroxy-1-adamantyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl] phosphate);[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl] phosphate
CID 159054707
3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]benzonitrile
CID 134203165
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxylic acid
CID 145402383
(1S)-1-[4-(1,3-benzoxazol-2-ylamino)-1-adamantyl]-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 134195261
5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]bicyclo[3.2.2]nonane-1-carboxamide
CID 145402215
bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane
CID 160881817
1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
CID 134195315
1-(1-adamantyl)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanone
CID 138962007
1-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-phenylmethoxycyclohexan-1-ol
CID 118633335
N-benzyl-4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 145402393

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol?
The IUPAC name of 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol (CID 134195133) is 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol.
What is the SMILES notation for 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol?
The canonical SMILES for 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol is O[C@H](C[C@H]1c2ccccc2-c2cncn21)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol?
The InChIKey is IWDOPYNHQGGZOY-TZVZJHEJSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-20(21-7-14-5-15(8-21)10-22(26,9-14)12-21)6-18-16-3-1-2-4-17(16)19-11-23-13-24(18)19/h1-4,11,13-15,18,20,25-26H,5-10,12H2/t14?,15?,18-,20+,21?,22?/m0/s1.
What are the key properties of 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol?
3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol has a molecular weight of 350.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]adamantan-1-ol is sourced from PubChem (CID 134195133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).