7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile

C20H19N3O — CID 158976110

IUPAC7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
SMILESC#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C20H19N3O/c1-2-16-18(24)9-15-13-22-6-3-17(15)19(16)23-7-4-20(5-8-23)10-14(11-20)12-21/h1,3,6,13-14H,4-5,7-11H2
InChIKeyYLIURLNLMKIPNJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.57
Rot. Bonds1

About 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile

7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile (PubChem CID 158976110) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
PubChem CID158976110
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
SMILESC#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C20H19N3O/c1-2-16-18(24)9-15-13-22-6-3-17(15)19(16)23-7-4-20(5-8-23)10-14(11-20)12-21/h1,3,6,13-14H,4-5,7-11H2
InChIKeyYLIURLNLMKIPNJ-UHFFFAOYSA-N
XLogP2.57
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159759522
5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane
CID 159313814
3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
CID 163971764
3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464532
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
CID 157246558
5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol
CID 162249315
3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464534
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
CID 165041622
8-(6-azaspiro[2.5]octan-6-yl)-7-ethynyl-2-(2-hydroxypropan-2-yl)-5H-quinolin-6-one
CID 165029171
5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163714997

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile (CID 158976110) is 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile is C#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O.
What is the InChIKey of 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is YLIURLNLMKIPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-16-18(24)9-15-13-22-6-3-17(15)19(16)23-7-4-20(5-8-23)10-14(11-20)12-21/h1,3,6,13-14H,4-5,7-11H2.
What are the key properties of 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile?
7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 158976110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).