5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile

C16H22N4 — CID 142326739

IUPAC5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile
SMILESCCC(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1
InChIInChI=1S/C16H22N4/c1-3-12(2)19-10-15-6-16(11-19)20(15)9-13-4-5-14(7-17)18-8-13/h4-5,8,12,15-16H,3,6,9-11H2,1-2H3
InChIKeyVYJSVHJSPIDDAK-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.01
Rot. Bonds4

About 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile

5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile (PubChem CID 142326739) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile
PubChem CID142326739
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile
SMILESCCC(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1
InChIInChI=1S/C16H22N4/c1-3-12(2)19-10-15-6-16(11-19)20(15)9-13-4-5-14(7-17)18-8-13/h4-5,8,12,15-16H,3,6,9-11H2,1-2H3
InChIKeyVYJSVHJSPIDDAK-UHFFFAOYSA-N
XLogP2.01
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile (CID 142326739) is 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile is CCC(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.
What is the InChIKey of 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is VYJSVHJSPIDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-12(2)19-10-15-6-16(11-19)20(15)9-13-4-5-14(7-17)18-8-13/h4-5,8,12,15-16H,3,6,9-11H2,1-2H3.
What are the key properties of 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile?
5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 142326739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).