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

C22H26N2O — CID 122499160

IUPAC(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
SMILESO[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26N2O/c25-21(22-15-6-13-5-14(8-15)9-16(22)7-13)10-19-17-3-1-2-4-18(17)20-11-23-12-24(19)20/h1-4,11-16,19,21-22,25H,5-10H2/t13?,14?,15?,16?,19-,21-,22?/m0/s1
InChIKeyWXBUBDMEYABTNG-NJHMZCKASA-N
MW334.46 g/mol
LogP4.28
Rot. Bonds3

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

(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (PubChem CID 122499160) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
PubChem CID122499160
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
SMILESO[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26N2O/c25-21(22-15-6-13-5-14(8-15)9-16(22)7-13)10-19-17-3-1-2-4-18(17)20-11-23-12-24(19)20/h1-4,11-16,19,21-22,25H,5-10H2/t13?,14?,15?,16?,19-,21-,22?/m0/s1
InChIKeyWXBUBDMEYABTNG-NJHMZCKASA-N
XLogP4.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The IUPAC name of (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol (CID 122499160) is (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The canonical SMILES for (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
The InChIKey is WXBUBDMEYABTNG-NJHMZCKASA-N. The full InChI is InChI=1S/C22H26N2O/c25-21(22-15-6-13-5-14(8-15)9-16(22)7-13)10-19-17-3-1-2-4-18(17)20-11-23-12-24(19)20/h1-4,11-16,19,21-22,25H,5-10H2/t13?,14?,15?,16?,19-,21-,22?/m0/s1.
What are the key properties of (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol?
(1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol has a molecular weight of 334.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-adamantyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol is sourced from PubChem (CID 122499160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).