9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione

C17H16N4O3 — CID 44721698

IUPAC9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)C1Cc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-20-15-13(16(23)19-17(20)24)21-8-7-12(22)11(14(21)18-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,23,24)
InChIKeyPVDSRSWMNMZCDM-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.72
Rot. Bonds2

About 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione

9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione (PubChem CID 44721698) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione.

Molecular Properties

Compound Name9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione
PubChem CID44721698
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)C1Cc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-20-15-13(16(23)19-17(20)24)21-8-7-12(22)11(14(21)18-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,23,24)
InChIKeyPVDSRSWMNMZCDM-UHFFFAOYSA-N
XLogP0.72
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9R)-1-methyl-9-phenyl-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
CID 678655
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
CID 679576
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 29035843
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 4106507
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione?
The IUPAC name of 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione (CID 44721698) is 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione.
What is the SMILES notation for 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione?
The canonical SMILES for 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione is Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)C1Cc1ccccc1.
What is the InChIKey of 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione?
The InChIKey is PVDSRSWMNMZCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-20-15-13(16(23)19-17(20)24)21-8-7-12(22)11(14(21)18-15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,19,23,24).
What are the key properties of 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione?
9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione has a molecular weight of 324.34 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-methyl-7,9-dihydro-6H-purino[7,8-a]pyridine-2,4,8-trione is sourced from PubChem (CID 44721698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).