4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

C17H18N4OS — CID 138518163

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILESCSc1cc2c(N3CCC4(CC3)CC4)c(C#N)c(=O)[nH]c2cn1
InChIInChI=1S/C17H18N4OS/c1-23-14-8-11-13(10-19-14)20-16(22)12(9-18)15(11)21-6-4-17(2-3-17)5-7-21/h8,10H,2-7H2,1H3,(H,20,22)
InChIKeyJWFUWTAFCVIBRM-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.90
Rot. Bonds2

About 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (PubChem CID 138518163) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
PubChem CID138518163
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILESCSc1cc2c(N3CCC4(CC3)CC4)c(C#N)c(=O)[nH]c2cn1
InChIInChI=1S/C17H18N4OS/c1-23-14-8-11-13(10-19-14)20-16(22)12(9-18)15(11)21-6-4-17(2-3-17)5-7-21/h8,10H,2-7H2,1H3,(H,20,22)
InChIKeyJWFUWTAFCVIBRM-UHFFFAOYSA-N
XLogP2.90
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (CID 138518163) is 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is CSc1cc2c(N3CCC4(CC3)CC4)c(C#N)c(=O)[nH]c2cn1.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The InChIKey is JWFUWTAFCVIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-23-14-8-11-13(10-19-14)20-16(22)12(9-18)15(11)21-6-4-17(2-3-17)5-7-21/h8,10H,2-7H2,1H3,(H,20,22).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 326.43 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-6-methylsulfanyl-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 138518163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).