3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone

C16H28N2O — CID 107181027

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H28N2O/c1-16(2)9-4-3-5-14(16)15(19)18-10-8-12-6-7-13(11-18)17-12/h12-14,17H,3-11H2,1-2H3
InChIKeyVDZJZPYWTOVODE-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.56
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107181027) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone
PubChem CID107181027
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H28N2O/c1-16(2)9-4-3-5-14(16)15(19)18-10-8-12-6-7-13(11-18)17-12/h12-14,17H,3-11H2,1-2H3
InChIKeyVDZJZPYWTOVODE-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,2-dimethylcyclohexyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 107180891
[4-(chloromethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183885
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methylcyclopropyl)methanone;hydrochloride
CID 119635654
[4-(bromomethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183985
(2,2-dimethylcyclopentyl)-(4-hydroxypiperidin-1-yl)methanone
CID 104917952
2-[1-(2,2-dimethylcyclohexanecarbonyl)piperidin-4-yl]acetic acid
CID 107175719
[4-(1-aminoethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107180739
[3-(aminomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 107180661
(4-bromopiperidin-1-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107183919
6-bicyclo[3.1.0]hexanyl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635975
(4-tert-butylcyclohexyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81486762
[4-(2-chloroethoxy)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107184260

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone (CID 107181027) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is VDZJZPYWTOVODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-16(2)9-4-3-5-14(16)15(19)18-10-8-12-6-7-13(11-18)17-12/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 264.41 g/mol, XLogP of 2.56, 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-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107181027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).