2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone

C22H35NO2 — CID 22875708

IUPAC2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC1(C)C2CC[C@]1(C)CN(C(=O)CC1C3CC4CC1CC(O)(C4)C3)C2
InChIInChI=1S/C22H35NO2/c1-20(2)17-4-5-21(20,3)13-23(12-17)19(24)8-18-15-6-14-7-16(18)11-22(25,9-14)10-15/h14-18,25H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,21-,22?/m1/s1
InChIKeySHJWIFFDVYEVBU-MHIHQNDBSA-N
MW345.53 g/mol
LogP3.85
Rot. Bonds2

About 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone

2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 22875708) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID22875708
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC1(C)C2CC[C@]1(C)CN(C(=O)CC1C3CC4CC1CC(O)(C4)C3)C2
InChIInChI=1S/C22H35NO2/c1-20(2)17-4-5-21(20,3)13-23(12-17)19(24)8-18-15-6-14-7-16(18)11-22(25,9-14)10-15/h14-18,25H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,21-,22?/m1/s1
InChIKeySHJWIFFDVYEVBU-MHIHQNDBSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 22875708) is 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone is CC1(C)C2CC[C@]1(C)CN(C(=O)CC1C3CC4CC1CC(O)(C4)C3)C2.
What is the InChIKey of 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is SHJWIFFDVYEVBU-MHIHQNDBSA-N. The full InChI is InChI=1S/C22H35NO2/c1-20(2)17-4-5-21(20,3)13-23(12-17)19(24)8-18-15-6-14-7-16(18)11-22(25,9-14)10-15/h14-18,25H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,21-,22?/m1/s1.
What are the key properties of 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 345.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-adamantyl)-1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 22875708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).