8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C20H22N6O — CID 58008703

IUPAC8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12
InChIInChI=1S/C20H22N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19/h5-11,13H,1-4H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyNCOOLRRVEOHXRV-ZDUSSCGKSA-N
MW362.44 g/mol
LogP3.73
Rot. Bonds4

About 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 58008703) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID58008703
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12
InChIInChI=1S/C20H22N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19/h5-11,13H,1-4H3,(H2,21,22,23,24,25)/t13-/m0/s1
InChIKeyNCOOLRRVEOHXRV-ZDUSSCGKSA-N
XLogP3.73
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 162071163
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 58008703) is 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12.
What is the InChIKey of 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is NCOOLRRVEOHXRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6O/c1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19/h5-11,13H,1-4H3,(H2,21,22,23,24,25)/t13-/m0/s1.
What are the key properties of 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 362.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 58008703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).