3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

C16H29N3O — CID 20604347

IUPAC3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCCN1CCCC(CN2CC3CC3CC(NC)C2=O)C1
InChIInChI=1S/C16H29N3O/c1-3-18-6-4-5-12(9-18)10-19-11-14-7-13(14)8-15(17-2)16(19)20/h12-15,17H,3-11H2,1-2H3
InChIKeyZWLXTUCOFXGPEG-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.17
Rot. Bonds4

About 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20604347) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20604347
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCCN1CCCC(CN2CC3CC3CC(NC)C2=O)C1
InChIInChI=1S/C16H29N3O/c1-3-18-6-4-5-12(9-18)10-19-11-14-7-13(14)8-15(17-2)16(19)20/h12-15,17H,3-11H2,1-2H3
InChIKeyZWLXTUCOFXGPEG-UHFFFAOYSA-N
XLogP1.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (CID 20604347) is 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is CCN1CCCC(CN2CC3CC3CC(NC)C2=O)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is ZWLXTUCOFXGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-3-18-6-4-5-12(9-18)10-19-11-14-7-13(14)8-15(17-2)16(19)20/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 279.43 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).