5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile

C12H14N4 — CID 23634545

IUPAC5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIInChI=1S/C12H14N4/c1-8-9(3-13)2-11(5-14-8)16-6-10-4-15-12(10)7-16/h2,5,10,12,15H,4,6-7H2,1H3/t10-,12+/m0/s1
InChIKeyJFLNZJYBOCKVHC-CMPLNLGQSA-N
MW214.27 g/mol
LogP0.67
Rot. Bonds1

About 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile

5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile (PubChem CID 23634545) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile
PubChem CID23634545
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIInChI=1S/C12H14N4/c1-8-9(3-13)2-11(5-14-8)16-6-10-4-15-12(10)7-16/h2,5,10,12,15H,4,6-7H2,1H3/t10-,12+/m0/s1
InChIKeyJFLNZJYBOCKVHC-CMPLNLGQSA-N
XLogP0.67
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile (CID 23634545) is 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile is Cc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N.
What is the InChIKey of 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile?
The InChIKey is JFLNZJYBOCKVHC-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H14N4/c1-8-9(3-13)2-11(5-14-8)16-6-10-4-15-12(10)7-16/h2,5,10,12,15H,4,6-7H2,1H3/t10-,12+/m0/s1.
What are the key properties of 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile?
5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 23634545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).