8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C23H27N7O — CID 90131012

IUPAC8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C23H27N7O/c1-3-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-15-6-4-5-14(2)19(15)23(31)30(18)16-7-9-24-10-8-16/h4-6,11-13,16-17,24H,3,7-10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyOFNHSOWPGMCWLE-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.46
Rot. Bonds5

About 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 90131012) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID90131012
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCNCC1
InChIInChI=1S/C23H27N7O/c1-3-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-15-6-4-5-14(2)19(15)23(31)30(18)16-7-9-24-10-8-16/h4-6,11-13,16-17,24H,3,7-10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyOFNHSOWPGMCWLE-UHFFFAOYSA-N
XLogP3.46
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
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
2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 157162289
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
8-chloro-2-(2-methyl-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501917

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 90131012) is 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCNCC1.
What is the InChIKey of 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is OFNHSOWPGMCWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-17(29-22-20-21(26-12-25-20)27-13-28-22)18-11-15-6-4-5-14(2)19(15)23(31)30(18)16-7-9-24-10-8-16/h4-6,11-13,16-17,24H,3,7-10H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 417.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 90131012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).