3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone

C16H22N2O — CID 81482499

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C16H22N2O/c1-11-7-12(2)9-13(8-11)16(19)18-6-5-14-3-4-15(10-18)17-14/h7-9,14-15,17H,3-6,10H2,1-2H3
InChIKeyYKUCPXKFBLVUDF-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.27
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone (PubChem CID 81482499) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
PubChem CID81482499
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C16H22N2O/c1-11-7-12(2)9-13(8-11)16(19)18-6-5-14-3-4-15(10-18)17-14/h7-9,14-15,17H,3-6,10H2,1-2H3
InChIKeyYKUCPXKFBLVUDF-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(4-methylphenyl)-3-pyridinyl]methanone
CID 119637803
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-hydroxy-3-pyridinyl)methanone
CID 115313946
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-ethylpyrazol-4-yl)methanone;hydrochloride
CID 119636568

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone (CID 81482499) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone?
The InChIKey is YKUCPXKFBLVUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-7-12(2)9-13(8-11)16(19)18-6-5-14-3-4-15(10-18)17-14/h7-9,14-15,17H,3-6,10H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone has a molecular weight of 258.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 81482499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).