3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C27H40N2O — CID 134818054

IUPAC3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2
InChIKeyVNYMTUSVDKHBDE-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.36
Rot. Bonds2

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

3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 134818054) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID134818054
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2
InChIKeyVNYMTUSVDKHBDE-UHFFFAOYSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-bis(1-adamantyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 134818073
1,3-bis(1-adamantyl)imidazolidine;hydrochloride
CID 131637532
bicyclo[1.1.1]pentan-2-one
CID 13356641
1-(1-bicyclo[1.1.1]pentanyl)azetidin-3-ol
CID 155896453
1-(1-adamantyl)-1,3-diazinane-2,4,6-trione
CID 112597692
(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine
CID 7353370
1-(1-adamantyl)-4-(2-fluorophenyl)sulfonylpiperazine;hydrochloride
CID 163331836
ethane-1,2-diol;1-hydroxyadamantan-2-one
CID 67841434
(1S,2S,6R,7S,8R,10R)-4-(1-adamantyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124724793
1-(1-adamantyl)-3-ethylimidazolidine-2,4,5-trione
CID 92519158
7-(1-adamantyl)-5,7-diazaspiro[3.4]octane-6,8-dione
CID 81156366
1-aminoadamantan-2-one;hydrochloride
CID 12563251

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 134818054) is 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is O=C1C2CN(C34CC5CC(CC(C5)C3)C4)CC1CN(C13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is VNYMTUSVDKHBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c30-25-23-13-28(26-7-17-1-18(8-26)3-19(2-17)9-26)14-24(25)16-29(15-23)27-10-20-4-21(11-27)6-22(5-20)12-27/h17-24H,1-16H2.
What are the key properties of 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 408.63 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).