1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C11H20N2O — CID 756627

IUPAC1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCC12CNCC(C)(CNC1)C2=O
InChIInChI=1S/C11H20N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h12-13H,3-8H2,1-2H3
InChIKeyKMXYPTALDKGFEA-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.55
Rot. Bonds2

About 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one

1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 756627) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID756627
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCC12CNCC(C)(CNC1)C2=O
InChIInChI=1S/C11H20N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h12-13H,3-8H2,1-2H3
InChIKeyKMXYPTALDKGFEA-UHFFFAOYSA-N
XLogP0.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 756627) is 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCC12CNCC(C)(CNC1)C2=O.
What is the InChIKey of 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is KMXYPTALDKGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-11-7-12-5-10(2,9(11)14)6-13-8-11/h12-13H,3-8H2,1-2H3.
What are the key properties of 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 196.29 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 756627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).