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

C22H17ClN6O2 — CID 71232809

IUPAC3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(N)nc21
InChIInChI=1S/C22H17ClN6O2/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)(H2,24,25,27)/t12-/m0/s1
InChIKeyQVJAVZOPVMSKJS-LBPRGKRZSA-N
MW432.87 g/mol
LogP3.27
Rot. Bonds3

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

3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 71232809) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID71232809
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(N)nc21
InChIInChI=1S/C22H17ClN6O2/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)(H2,24,25,27)/t12-/m0/s1
InChIKeyQVJAVZOPVMSKJS-LBPRGKRZSA-N
XLogP3.27
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
CID 123677235
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
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-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-(3-chlorophenyl)isoquinolin-1-one
CID 168899867

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 71232809) is 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@@H](c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)n1c(=O)[nH]c2cnc(N)nc21.
What is the InChIKey of 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is QVJAVZOPVMSKJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17ClN6O2/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)(H2,24,25,27)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 432.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71232809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).