1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C15H25N3O2 — CID 64958010

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C15H25N3O2/c1-9(2)13-14(19)16-10(3)15(20)18(13)12-8-17-6-4-11(12)5-7-17/h9-13H,4-8H2,1-3H3,(H,16,19)
InChIKeyWRRULMIKPDOZIJ-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.45
Rot. Bonds2

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64958010) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64958010
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C15H25N3O2/c1-9(2)13-14(19)16-10(3)15(20)18(13)12-8-17-6-4-11(12)5-7-17/h9-13H,4-8H2,1-3H3,(H,16,19)
InChIKeyWRRULMIKPDOZIJ-UHFFFAOYSA-N
XLogP0.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 64958010) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(C2CN3CCC2CC3)C1=O.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is WRRULMIKPDOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-9(2)13-14(19)16-10(3)15(20)18(13)12-8-17-6-4-11(12)5-7-17/h9-13H,4-8H2,1-3H3,(H,16,19).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 279.38 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64958010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).