2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile

C15H19N3O — CID 164634665

IUPAC2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N[C@H]2C[C@H]3OCC[C@@H]23)n1
InChIInChI=1S/C15H19N3O/c1-9(2)12-4-3-10(8-16)15(17-12)18-13-7-14-11(13)5-6-19-14/h3-4,9,11,13-14H,5-7H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1
InChIKeyIPBYGJDWJITWDT-FPMFFAJLSA-N
MW257.34 g/mol
LogP2.67
Rot. Bonds3

About 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile

2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 164634665) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID164634665
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N[C@H]2C[C@H]3OCC[C@@H]23)n1
InChIInChI=1S/C15H19N3O/c1-9(2)12-4-3-10(8-16)15(17-12)18-13-7-14-11(13)5-6-19-14/h3-4,9,11,13-14H,5-7H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1
InChIKeyIPBYGJDWJITWDT-FPMFFAJLSA-N
XLogP2.67
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile (CID 164634665) is 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile is CC(C)c1ccc(C#N)c(N[C@H]2C[C@H]3OCC[C@@H]23)n1.
What is the InChIKey of 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is IPBYGJDWJITWDT-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H19N3O/c1-9(2)12-4-3-10(8-16)15(17-12)18-13-7-14-11(13)5-6-19-14/h3-4,9,11,13-14H,5-7H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1.
What are the key properties of 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile?
2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 164634665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).