8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one

C22H15Cl2N5O2 — CID 123677235

IUPAC8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
SMILESCC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C22H15Cl2N5O2/c1-12(28-19-16(26-22(28)31)11-25-21(24)27-19)17-10-13-6-5-9-15(23)18(13)20(30)29(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,26,31)
InChIKeyGSQQFEYUOKOEJQ-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.34
Rot. Bonds3

About 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one (PubChem CID 123677235) has the molecular formula C22H15Cl2N5O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
PubChem CID123677235
Molecular FormulaC22H15Cl2N5O2
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
SMILESCC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C22H15Cl2N5O2/c1-12(28-19-16(26-22(28)31)11-25-21(24)27-19)17-10-13-6-5-9-15(23)18(13)20(30)29(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,26,31)
InChIKeyGSQQFEYUOKOEJQ-UHFFFAOYSA-N
XLogP4.34
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71232809
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 90218330
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 142800135
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one (CID 123677235) is 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one is CC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(Cl)nc21.
What is the InChIKey of 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is GSQQFEYUOKOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O2/c1-12(28-19-16(26-22(28)31)11-25-21(24)27-19)17-10-13-6-5-9-15(23)18(13)20(30)29(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,26,31).
What are the key properties of 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 452.30 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 123677235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).