2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole

C14H19N5O — CID 46944238

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole
SMILES[11CH3]n1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C14H19N5O/c1-17-6-2-3-12(17)13-15-16-14(20-13)19-10-9-18-7-4-11(19)5-8-18/h2-3,6,11H,4-5,7-10H2,1H3/i1-1
InChIKeyOLVVUUAFDSDUFF-BJUDXGSMSA-N
MW272.34 g/mol
LogP1.36
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole (PubChem CID 46944238) has the molecular formula C14H19N5O and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole
PubChem CID46944238
Molecular FormulaC14H19N5O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole
SMILES[11CH3]n1cccc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C14H19N5O/c1-17-6-2-3-12(17)13-15-16-14(20-13)19-10-9-18-7-4-11(19)5-8-18/h2-3,6,11H,4-5,7-10H2,1H3/i1-1
InChIKeyOLVVUUAFDSDUFF-BJUDXGSMSA-N
XLogP1.36
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole (CID 46944238) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole is [11CH3]n1cccc1-c1nnc(N2CCN3CCC2CC3)o1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole?
The InChIKey is OLVVUUAFDSDUFF-BJUDXGSMSA-N. The full InChI is InChI=1S/C14H19N5O/c1-17-6-2-3-12(17)13-15-16-14(20-13)19-10-9-18-7-4-11(19)5-8-18/h2-3,6,11H,4-5,7-10H2,1H3/i1-1.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole has a molecular weight of 272.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1-(111C)methylpyrrol-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 46944238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).