3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C19H32N2O3 — CID 802591

IUPAC3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCC(=O)N1CC2(CC)CN(C(=O)CCC)CC(CC)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-5-9-15(22)20-11-18(7-3)13-21(16(23)10-6-2)14-19(8-4,12-20)17(18)24/h5-14H2,1-4H3
InChIKeyVWAQGFRHGXDZCP-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.63
Rot. Bonds6

About 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 802591) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID802591
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCC(=O)N1CC2(CC)CN(C(=O)CCC)CC(CC)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-5-9-15(22)20-11-18(7-3)13-21(16(23)10-6-2)14-19(8-4,12-20)17(18)24/h5-14H2,1-4H3
InChIKeyVWAQGFRHGXDZCP-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 802591) is 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCC(=O)N1CC2(CC)CN(C(=O)CCC)CC(CC)(C1)C2=O.
What is the InChIKey of 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is VWAQGFRHGXDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-5-9-15(22)20-11-18(7-3)13-21(16(23)10-6-2)14-19(8-4,12-20)17(18)24/h5-14H2,1-4H3.
What are the key properties of 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 336.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-di(butanoyl)-1,5-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 802591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).