1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile

C20H22N2OS — CID 163712427

IUPAC1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCSc1ccc2c(c1)C(N1CCC3(CCC3)CC1)=C(C#N)C(=O)C2
InChIInChI=1S/C20H22N2OS/c1-24-15-4-3-14-11-18(23)17(13-21)19(16(14)12-15)22-9-7-20(8-10-22)5-2-6-20/h3-4,12H,2,5-11H2,1H3
InChIKeyKKKRAWZTTXGLAD-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.03
Rot. Bonds2

About 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile

1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile (PubChem CID 163712427) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
PubChem CID163712427
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCSc1ccc2c(c1)C(N1CCC3(CCC3)CC1)=C(C#N)C(=O)C2
InChIInChI=1S/C20H22N2OS/c1-24-15-4-3-14-11-18(23)17(13-21)19(16(14)12-15)22-9-7-20(8-10-22)5-2-6-20/h3-4,12H,2,5-11H2,1H3
InChIKeyKKKRAWZTTXGLAD-UHFFFAOYSA-N
XLogP4.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile?
The IUPAC name of 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile (CID 163712427) is 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile.
What is the SMILES notation for 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile?
The canonical SMILES for 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile is CSc1ccc2c(c1)C(N1CCC3(CCC3)CC1)=C(C#N)C(=O)C2.
What is the InChIKey of 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile?
The InChIKey is KKKRAWZTTXGLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-24-15-4-3-14-11-18(23)17(13-21)19(16(14)12-15)22-9-7-20(8-10-22)5-2-6-20/h3-4,12H,2,5-11H2,1H3.
What are the key properties of 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile?
1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile has a molecular weight of 338.48 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile is sourced from PubChem (CID 163712427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).