N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid

C19H30N4O6 — CID 70383146

IUPACN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid
SMILESCCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N4O2.C2H2O4/c1-2-3-4-5-6-7-15(22)18-17-19-16(23-20-17)14-12-21-10-8-13(14)9-11-21;3-1(4)2(5)6/h13-14H,2-12H2,1H3,(H,18,20,22);(H,3,4)(H,5,6)
InChIKeyWRLUZFTXOOVKAJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.33
Rot. Bonds8

About N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid

N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid (PubChem CID 70383146) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid.

Molecular Properties

Compound NameN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid
PubChem CID70383146
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC NameN-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid
SMILESCCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N4O2.C2H2O4/c1-2-3-4-5-6-7-15(22)18-17-19-16(23-20-17)14-12-21-10-8-13(14)9-11-21;3-1(4)2(5)6/h13-14H,2-12H2,1H3,(H,18,20,22);(H,3,4)(H,5,6)
InChIKeyWRLUZFTXOOVKAJ-UHFFFAOYSA-N
XLogP2.33
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid?
The IUPAC name of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid (CID 70383146) is N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid.
What is the SMILES notation for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid?
The canonical SMILES for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid is CCCCCCCC(=O)Nc1noc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O.
What is the InChIKey of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid?
The InChIKey is WRLUZFTXOOVKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2H2O4/c1-2-3-4-5-6-7-15(22)18-17-19-16(23-20-17)14-12-21-10-8-13(14)9-11-21;3-1(4)2(5)6/h13-14H,2-12H2,1H3,(H,18,20,22);(H,3,4)(H,5,6).
What are the key properties of N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid?
N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid has a molecular weight of 410.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,4-oxadiazol-3-yl]octanamide;oxalic acid is sourced from PubChem (CID 70383146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).