1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C19H32N2O3 — CID 832217

IUPAC1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)CC(=O)N1CC2(C)CN(C(=O)CC(C)C)CC(C)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-13(2)7-15(22)20-9-18(5)11-21(16(23)8-14(3)4)12-19(6,10-20)17(18)24/h13-14H,7-12H2,1-6H3
InChIKeyRFCOKWVZBPUHNE-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.34
Rot. Bonds4

About 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 832217) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID832217
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCC(C)CC(=O)N1CC2(C)CN(C(=O)CC(C)C)CC(C)(C1)C2=O
InChIInChI=1S/C19H32N2O3/c1-13(2)7-15(22)20-9-18(5)11-21(16(23)8-14(3)4)12-19(6,10-20)17(18)24/h13-14H,7-12H2,1-6H3
InChIKeyRFCOKWVZBPUHNE-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 832217) is 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is CC(C)CC(=O)N1CC2(C)CN(C(=O)CC(C)C)CC(C)(C1)C2=O.
What is the InChIKey of 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is RFCOKWVZBPUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13(2)7-15(22)20-9-18(5)11-21(16(23)8-14(3)4)12-19(6,10-20)17(18)24/h13-14H,7-12H2,1-6H3.
What are the key properties of 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 336.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,7-bis(3-methylbutanoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 832217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).