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

C15H24N2O3 — CID 707430

IUPAC3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(C(C)=O)CC(CC)(CN(C(C)=O)C1)C2=O
InChIInChI=1S/C15H24N2O3/c1-5-14-7-16(11(3)18)9-15(6-2,13(14)20)10-17(8-14)12(4)19/h5-10H2,1-4H3
InChIKeyCBTIRGLLSIBBEH-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.07
Rot. Bonds2

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

3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 707430) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID707430
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCC12CN(C(C)=O)CC(CC)(CN(C(C)=O)C1)C2=O
InChIInChI=1S/C15H24N2O3/c1-5-14-7-16(11(3)18)9-15(6-2,13(14)20)10-17(8-14)12(4)19/h5-10H2,1-4H3
InChIKeyCBTIRGLLSIBBEH-UHFFFAOYSA-N
XLogP1.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.07
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-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 707430) is 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCC12CN(C(C)=O)CC(CC)(CN(C(C)=O)C1)C2=O.
What is the InChIKey of 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is CBTIRGLLSIBBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-14-7-16(11(3)18)9-15(6-2,13(14)20)10-17(8-14)12(4)19/h5-10H2,1-4H3.
What are the key properties of 3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-diacetyl-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 280.37 g/mol, XLogP of 1.07, 2 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-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 707430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).