1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one

C16H30N2O — CID 115313983

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2CCC(C1)N2)CC(C)(C)C
InChIInChI=1S/C16H30N2O/c1-12(10-16(2,3)4)9-15(19)18-8-7-13-5-6-14(11-18)17-13/h12-14,17H,5-11H2,1-4H3
InChIKeyYFCCSABOJBTWEZ-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.80
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 115313983) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
PubChem CID115313983
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCC2CCC(C1)N2)CC(C)(C)C
InChIInChI=1S/C16H30N2O/c1-12(10-16(2,3)4)9-15(19)18-8-7-13-5-6-14(11-18)17-13/h12-14,17H,5-11H2,1-4H3
InChIKeyYFCCSABOJBTWEZ-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 119638791
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 63595847
3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
CID 66203790
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 62372863
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one (CID 115313983) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCC2CCC(C1)N2)CC(C)(C)C.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is YFCCSABOJBTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-12(10-16(2,3)4)9-15(19)18-8-7-13-5-6-14(11-18)17-13/h12-14,17H,5-11H2,1-4H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 266.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115313983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).