3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone

C12H15N3O — CID 59361675

IUPAC3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CNC(C2)C1
InChIInChI=1S/C12H15N3O/c16-12(10-1-3-13-4-2-10)15-7-9-5-11(8-15)14-6-9/h1-4,9,11,14H,5-8H2
InChIKeySXXVFTHHNPFWFL-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.52
Rot. Bonds1

About 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone

3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone (PubChem CID 59361675) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone.

Molecular Properties

Compound Name3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
PubChem CID59361675
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
SMILESO=C(c1ccncc1)N1CC2CNC(C2)C1
InChIInChI=1S/C12H15N3O/c16-12(10-1-3-13-4-2-10)15-7-9-5-11(8-15)14-6-9/h1-4,9,11,14H,5-8H2
InChIKeySXXVFTHHNPFWFL-UHFFFAOYSA-N
XLogP0.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone?
The IUPAC name of 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone (CID 59361675) is 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone.
What is the SMILES notation for 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone?
The canonical SMILES for 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone is O=C(c1ccncc1)N1CC2CNC(C2)C1.
What is the InChIKey of 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone?
The InChIKey is SXXVFTHHNPFWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12(10-1-3-13-4-2-10)15-7-9-5-11(8-15)14-6-9/h1-4,9,11,14H,5-8H2.
What are the key properties of 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone?
3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone has a molecular weight of 217.27 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone is sourced from PubChem (CID 59361675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).