7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C18H21N5O2 — CID 679995

IUPAC7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,24,25)
InChIKeyROWQWDCJHZGBIX-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.46
Rot. Bonds3

About 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 679995) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID679995
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2Cc1ccccc1
InChIInChI=1S/C18H21N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,24,25)
InChIKeyROWQWDCJHZGBIX-UHFFFAOYSA-N
XLogP1.46
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 679995) is 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is ROWQWDCJHZGBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-21-15-14(16(24)20-18(21)25)23(12-13-8-4-2-5-9-13)17(19-15)22-10-6-3-7-11-22/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,20,24,25).
What are the key properties of 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 339.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 679995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).