5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one

C20H22N2O — CID 157246558

IUPAC5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O
InChIInChI=1S/C20H22N2O/c1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20/h1,11,13H,4-10,12H2,2H3
InChIKeyKOKGQAXCPHOJND-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.13
Rot. Bonds1

About 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one

5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one (PubChem CID 157246558) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
PubChem CID157246558
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O
InChIInChI=1S/C20H22N2O/c1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20/h1,11,13H,4-10,12H2,2H3
InChIKeyKOKGQAXCPHOJND-UHFFFAOYSA-N
XLogP3.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one with MolForge

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Related Compounds

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)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464534
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)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one;5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one;1-[5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-3-propanoyl-8H-isoquinolin-7-one
CID 157319195
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
CID 165083479
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
CID 165041622
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
7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
CID 158976110

Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one (CID 157246558) is 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CCC3)CC2)c2cc(C)ncc2CC1=O.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
The InChIKey is KOKGQAXCPHOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-16-18(23)12-15-13-21-14(2)11-17(15)19(16)22-9-7-20(8-10-22)5-4-6-20/h1,11,13H,4-10,12H2,2H3.
What are the key properties of 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one?
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one has a molecular weight of 306.41 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one is sourced from PubChem (CID 157246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).