9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

C16H22N2O — CID 82753577

IUPAC9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCc1cccnc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C16H22N2O/c1-2-12-5-4-8-17-16(12)11-18-13-6-3-7-14(18)10-15(19)9-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3
InChIKeyQYKHRJWWGXGTGP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.73
Rot. Bonds3

About 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 82753577) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID82753577
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCc1cccnc1CN1C2CCCC1CC(=O)C2
InChIInChI=1S/C16H22N2O/c1-2-12-5-4-8-17-16(12)11-18-13-6-3-7-14(18)10-15(19)9-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3
InChIKeyQYKHRJWWGXGTGP-UHFFFAOYSA-N
XLogP2.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 82753577) is 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is CCc1cccnc1CN1C2CCCC1CC(=O)C2.
What is the InChIKey of 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is QYKHRJWWGXGTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-12-5-4-8-17-16(12)11-18-13-6-3-7-14(18)10-15(19)9-13/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3.
What are the key properties of 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 258.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-ethyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 82753577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).