3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile

C14H16N4O — CID 114287772

IUPAC3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C14H16N4O/c15-7-10-3-5-16-8-13(10)18-6-4-12-11(9-18)1-2-14(19)17-12/h3,5,8,11-12H,1-2,4,6,9H2,(H,17,19)
InChIKeyYLKRRQDPWKUUAD-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.06
Rot. Bonds1

About 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile

3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile (PubChem CID 114287772) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile
PubChem CID114287772
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C14H16N4O/c15-7-10-3-5-16-8-13(10)18-6-4-12-11(9-18)1-2-14(19)17-12/h3,5,8,11-12H,1-2,4,6,9H2,(H,17,19)
InChIKeyYLKRRQDPWKUUAD-UHFFFAOYSA-N
XLogP1.06
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile?
The IUPAC name of 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile (CID 114287772) is 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile?
The canonical SMILES for 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile is N#Cc1ccncc1N1CCC2NC(=O)CCC2C1.
What is the InChIKey of 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile?
The InChIKey is YLKRRQDPWKUUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c15-7-10-3-5-16-8-13(10)18-6-4-12-11(9-18)1-2-14(19)17-12/h3,5,8,11-12H,1-2,4,6,9H2,(H,17,19).
What are the key properties of 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile?
3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 114287772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).