5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile

C19H21N3OS — CID 159834038

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCSc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1
InChIInChI=1S/C19H21N3OS/c1-24-17-10-14-13(12-21-17)9-16(23)15(11-20)18(14)22-7-5-19(6-8-22)3-2-4-19/h10,12H,2-9H2,1H3
InChIKeyXFCGFHXSEDVBID-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.43
Rot. Bonds2

About 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile

5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 159834038) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID159834038
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCSc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1
InChIInChI=1S/C19H21N3OS/c1-24-17-10-14-13(12-21-17)9-16(23)15(11-20)18(14)22-7-5-19(6-8-22)3-2-4-19/h10,12H,2-9H2,1H3
InChIKeyXFCGFHXSEDVBID-UHFFFAOYSA-N
XLogP3.43
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
CID 163712427
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
CID 157246558
magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride
CID 158204728
5-(7-azaspiro[3.5]nonan-7-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158606730
5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine
CID 172943327
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163714997
magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
CID 157251875
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
CID 165081528
3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464534

Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 159834038) is 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile is CSc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC2(CCC2)CC1.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is XFCGFHXSEDVBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-24-17-10-14-13(12-21-17)9-16(23)15(11-20)18(14)22-7-5-19(6-8-22)3-2-4-19/h10,12H,2-9H2,1H3.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 339.46 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 159834038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).