[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

C18H21N3O2 — CID 163308493

IUPAC[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C18H21N3O2/c22-14-10-12-4-3-5-13(11-14)21(12)18(23)16-7-2-1-6-15(16)17-19-8-9-20-17/h1-2,6-9,12-14,22H,3-5,10-11H2,(H,19,20)/t12-,13+,14?
InChIKeyQVXGFVCQESSMEY-PBWFPOADSA-N
MW311.38 g/mol
LogP2.59
Rot. Bonds2

About [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone

[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (PubChem CID 163308493) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
PubChem CID163308493
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C18H21N3O2/c22-14-10-12-4-3-5-13(11-14)21(12)18(23)16-7-2-1-6-15(16)17-19-8-9-20-17/h1-2,6-9,12-14,22H,3-5,10-11H2,(H,19,20)/t12-,13+,14?
InChIKeyQVXGFVCQESSMEY-PBWFPOADSA-N
XLogP2.59
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone (CID 163308493) is [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc[nH]1)N1[C@@H]2CCC[C@H]1CC(O)C2.
What is the InChIKey of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
The InChIKey is QVXGFVCQESSMEY-PBWFPOADSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-14-10-12-4-3-5-13(11-14)21(12)18(23)16-7-2-1-6-15(16)17-19-8-9-20-17/h1-2,6-9,12-14,22H,3-5,10-11H2,(H,19,20)/t12-,13+,14?.
What are the key properties of [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone?
[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone has a molecular weight of 311.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone is sourced from PubChem (CID 163308493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).