5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one

C20H23N3O — CID 158976114

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(N(C)C)ncc2CC1=O
InChIInChI=1S/C20H23N3O/c1-4-15-17(24)11-14-13-21-18(22(2)3)12-16(14)19(15)23-9-7-20(5-6-20)8-10-23/h1,12-13H,5-11H2,2-3H3
InChIKeyWCOHJUXTIOBSJY-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.49
Rot. Bonds2

About 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one

5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one (PubChem CID 158976114) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
PubChem CID158976114
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(N(C)C)ncc2CC1=O
InChIInChI=1S/C20H23N3O/c1-4-15-17(24)11-14-13-21-18(22(2)3)12-16(14)19(15)23-9-7-20(5-6-20)8-10-23/h1,12-13H,5-11H2,2-3H3
InChIKeyWCOHJUXTIOBSJY-UHFFFAOYSA-N
XLogP2.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-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

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-methyl-8H-isoquinolin-7-one
CID 157246558
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-(1-hydroxyethyl)-8H-isoquinolin-7-one
CID 157319199
3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464532
3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
CID 165083479
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
7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
CID 158976110
3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
CID 163971764
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
8-(6-azaspiro[2.5]octan-6-yl)-7-ethynyl-2-(2-hydroxypropan-2-yl)-5H-quinolin-6-one
CID 165029171
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
CID 165041622

Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one (CID 158976114) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC3)c2cc(N(C)C)ncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one?
The InChIKey is WCOHJUXTIOBSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-4-15-17(24)11-14-13-21-18(22(2)3)12-16(14)19(15)23-9-7-20(5-6-20)8-10-23/h1,12-13H,5-11H2,2-3H3.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one?
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one has a molecular weight of 321.42 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one is sourced from PubChem (CID 158976114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).