2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

C19H30N4O2 — CID 98060149

IUPAC2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1nccn1C)C2
InChIInChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyJNJHGBCNQQJILI-BZUAXINKSA-N
MW346.48 g/mol
LogP1.64
Rot. Bonds3

About 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone

2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 98060149) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID98060149
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCCN1C(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1nccn1C)C2
InChIInChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3/t14-,15-,16-/m1/s1
InChIKeyJNJHGBCNQQJILI-BZUAXINKSA-N
XLogP1.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 110213886
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methylcyclohexyl)acetamide
CID 16669468
N-(4-fluorophenyl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669795
(1S,5S)-N-cyclohexyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060172
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
CID 98060353
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 95797305
N-(1,3-benzodioxol-5-yl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16670119
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673729
2-[(1S,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 95797300

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 98060149) is 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCCN1C(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1nccn1C)C2.
What is the InChIKey of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is JNJHGBCNQQJILI-BZUAXINKSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-5-3-4-9-22(14)17(24)13-23-15-6-7-16(23)12-19(25,11-15)18-20-8-10-21(18)2/h8,10,14-16,25H,3-7,9,11-13H2,1-2H3/t14-,15-,16-/m1/s1.
What are the key properties of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone?
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 346.48 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 98060149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).