9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

C16H28N2O — CID 114516711

IUPAC9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCN1CCC(CCN2C3CCCC2CC(=O)C3)CC1
InChIInChI=1S/C16H28N2O/c1-17-8-5-13(6-9-17)7-10-18-14-3-2-4-15(18)12-16(19)11-14/h13-15H,2-12H2,1H3
InChIKeyJWCMBXINMRYVGC-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.30
Rot. Bonds3

About 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 114516711) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID114516711
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCN1CCC(CCN2C3CCCC2CC(=O)C3)CC1
InChIInChI=1S/C16H28N2O/c1-17-8-5-13(6-9-17)7-10-18-14-3-2-4-15(18)12-16(19)11-14/h13-15H,2-12H2,1H3
InChIKeyJWCMBXINMRYVGC-UHFFFAOYSA-N
XLogP2.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 114516711) is 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is CN1CCC(CCN2C3CCCC2CC(=O)C3)CC1.
What is the InChIKey of 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is JWCMBXINMRYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-17-8-5-13(6-9-17)7-10-18-14-3-2-4-15(18)12-16(19)11-14/h13-15H,2-12H2,1H3.
What are the key properties of 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 264.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-methylpiperidin-4-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 114516711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).