8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C24H20N6O — CID 54673225

IUPAC8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC=Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H20N6O/c1-3-16-8-7-9-17-12-19(30(24(31)20(16)17)18-10-5-4-6-11-18)15(2)29-23-21-22(26-13-25-21)27-14-28-23/h3-15H,1H2,2H3,(H2,25,26,27,28,29)/t15-/m0/s1
InChIKeyACUYODADNCTAKQ-HNNXBMFYSA-N
MW408.47 g/mol
LogP4.47
Rot. Bonds5

About 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 54673225) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID54673225
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC=Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H20N6O/c1-3-16-8-7-9-17-12-19(30(24(31)20(16)17)18-10-5-4-6-11-18)15(2)29-23-21-22(26-13-25-21)27-14-28-23/h3-15H,1H2,2H3,(H2,25,26,27,28,29)/t15-/m0/s1
InChIKeyACUYODADNCTAKQ-HNNXBMFYSA-N
XLogP4.47
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-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

8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 54673225) is 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C=Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is ACUYODADNCTAKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20N6O/c1-3-16-8-7-9-17-12-19(30(24(31)20(16)17)18-10-5-4-6-11-18)15(2)29-23-21-22(26-13-25-21)27-14-28-23/h3-15H,1H2,2H3,(H2,25,26,27,28,29)/t15-/m0/s1.
What are the key properties of 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 408.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 54673225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).