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

C18H19N3O2 — CID 149294296

IUPAC5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(O)C3)c2ccncc2CC1=O
InChIInChI=1S/C18H19N3O2/c19-10-15-16(23)7-12-11-20-4-1-14(12)17(15)21-5-2-18(3-6-21)8-13(22)9-18/h1,4,11,13,22H,2-3,5-9H2
InChIKeyXVLYZLLLNUNAFY-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.68
Rot. Bonds1

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

5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 149294296) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID149294296
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC(O)C3)c2ccncc2CC1=O
InChIInChI=1S/C18H19N3O2/c19-10-15-16(23)7-12-11-20-4-1-14(12)17(15)21-5-2-18(3-6-21)8-13(22)9-18/h1,4,11,13,22H,2-3,5-9H2
InChIKeyXVLYZLLLNUNAFY-UHFFFAOYSA-N
XLogP1.68
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 149294296) is 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CC2)CC(O)C3)c2ccncc2CC1=O.
What is the InChIKey of 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is XVLYZLLLNUNAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c19-10-15-16(23)7-12-11-20-4-1-14(12)17(15)21-5-2-18(3-6-21)8-13(22)9-18/h1,4,11,13,22H,2-3,5-9H2.
What are the key properties of 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 149294296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).