3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one

C21H24N4O — CID 159464532

IUPAC3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(N3CC(N)C3)ncc2CC1=O
InChIInChI=1S/C21H24N4O/c1-2-16-18(26)9-14-11-23-19(25-12-15(22)13-25)10-17(14)20(16)24-7-5-21(3-4-21)6-8-24/h1,10-11,15H,3-9,12-13,22H2
InChIKeyPLYZSBOONFFMQR-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.57
Rot. Bonds2

About 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one

3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one (PubChem CID 159464532) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one.

Molecular Properties

Compound Name3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
PubChem CID159464532
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one
SMILESC#CC1=C(N2CCC3(CC2)CC3)c2cc(N3CC(N)C3)ncc2CC1=O
InChIInChI=1S/C21H24N4O/c1-2-16-18(26)9-14-11-23-19(25-12-15(22)13-25)10-17(14)20(16)24-7-5-21(3-4-21)6-8-24/h1,10-11,15H,3-9,12-13,22H2
InChIKeyPLYZSBOONFFMQR-UHFFFAOYSA-N
XLogP1.57
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-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

Related Compounds

3-(3-aminoazetidin-1-yl)-5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159464534
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
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)-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-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
3-ethynyl-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1H-naphthalen-2-one
CID 163971764
8-(7-azaspiro[3.5]nonan-7-yl)-2-chloro-7-ethynyl-5H-quinolin-6-one
CID 165041622
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
8-(6-azaspiro[2.5]octan-6-yl)-7-ethynyl-2-(2-hydroxypropan-2-yl)-5H-quinolin-6-one
CID 165029171
7-ethynyl-8-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-5H-quinolin-6-one
CID 165060235

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one?
The IUPAC name of 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one (CID 159464532) is 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one.
What is the SMILES notation for 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one?
The canonical SMILES for 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one is C#CC1=C(N2CCC3(CC2)CC3)c2cc(N3CC(N)C3)ncc2CC1=O.
What is the InChIKey of 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one?
The InChIKey is PLYZSBOONFFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-16-18(26)9-14-11-23-19(25-12-15(22)13-25)10-17(14)20(16)24-7-5-21(3-4-21)6-8-24/h1,10-11,15H,3-9,12-13,22H2.
What are the key properties of 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one?
3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one has a molecular weight of 348.45 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoazetidin-1-yl)-5-(6-azaspiro[2.5]octan-6-yl)-6-ethynyl-8H-isoquinolin-7-one is sourced from PubChem (CID 159464532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).