5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C19H18N4O — CID 157264482

IUPAC5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18N4O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21/h1,4,12-13H,2-3,5-9H2
InChIKeyLZKWEZLFMJDUNK-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.46
Rot. Bonds1

About 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157264482) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157264482
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18N4O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21/h1,4,12-13H,2-3,5-9H2
InChIKeyLZKWEZLFMJDUNK-UHFFFAOYSA-N
XLogP2.46
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157264482) is 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O.
What is the InChIKey of 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is LZKWEZLFMJDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21/h1,4,12-13H,2-3,5-9H2.
What are the key properties of 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157264482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).