5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one

C19H20N2O — CID 159759522

IUPAC5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CC3(CCCCC3)C2)c2ccncc2CC1=O
InChIInChI=1S/C19H20N2O/c1-2-15-17(22)10-14-11-20-9-6-16(14)18(15)21-12-19(13-21)7-4-3-5-8-19/h1,6,9,11H,3-5,7-8,10,12-13H2
InChIKeyNCDSVOGMKKDLMU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.82
Rot. Bonds1

About 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one

5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one (PubChem CID 159759522) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one
PubChem CID159759522
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CC3(CCCCC3)C2)c2ccncc2CC1=O
InChIInChI=1S/C19H20N2O/c1-2-15-17(22)10-14-11-20-9-6-16(14)18(15)21-12-19(13-21)7-4-3-5-8-19/h1,6,9,11H,3-5,7-8,10,12-13H2
InChIKeyNCDSVOGMKKDLMU-UHFFFAOYSA-N
XLogP2.82
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one?
The IUPAC name of 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one (CID 159759522) is 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one?
The canonical SMILES for 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one is C#CC1=C(N2CC3(CCCCC3)C2)c2ccncc2CC1=O.
What is the InChIKey of 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one?
The InChIKey is NCDSVOGMKKDLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-2-15-17(22)10-14-11-20-9-6-16(14)18(15)21-12-19(13-21)7-4-3-5-8-19/h1,6,9,11H,3-5,7-8,10,12-13H2.
What are the key properties of 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one?
5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one has a molecular weight of 292.38 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one is sourced from PubChem (CID 159759522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).