3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C13H20N2O3 — CID 580199

IUPAC3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O
InChIInChI=1S/C13H20N2O3/c1-9(16)14-5-12(3)7-15(10(2)17)8-13(4,6-14)11(12)18/h5-8H2,1-4H3
InChIKeyREBUVEINYZJZMV-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.29
Rot. Bonds

About 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 580199) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID580199
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O
InChIInChI=1S/C13H20N2O3/c1-9(16)14-5-12(3)7-15(10(2)17)8-13(4,6-14)11(12)18/h5-8H2,1-4H3
InChIKeyREBUVEINYZJZMV-UHFFFAOYSA-N
XLogP0.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 580199) is 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2=O.
What is the InChIKey of 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is REBUVEINYZJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(16)14-5-12(3)7-15(10(2)17)8-13(4,6-14)11(12)18/h5-8H2,1-4H3.
What are the key properties of 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 252.31 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diacetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 580199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).