2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide

C15H22N6O3 — CID 16805311

IUPAC2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(N)=O)n(C)c1=O
InChIInChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h3-9H2,1-2H3,(H2,16,22)
InChIKeyWCUWLNKRKBXLJB-UHFFFAOYSA-N
MW334.38 g/mol
LogP-0.70
Rot. Bonds3

About 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide

2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 16805311) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID16805311
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)c2c(nc(N3CCCCCC3)n2CC(N)=O)n(C)c1=O
InChIInChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h3-9H2,1-2H3,(H2,16,22)
InChIKeyWCUWLNKRKBXLJB-UHFFFAOYSA-N
XLogP-0.70
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
7-[2-(1-adamantyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 3745166
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161997
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(azepan-1-yl)-1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 1092011
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756

Frequently Asked Questions

What is the IUPAC name of 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide (CID 16805311) is 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(N)=O)n(C)c1=O.
What is the InChIKey of 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is WCUWLNKRKBXLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-18-12-11(13(23)19(2)15(18)24)21(9-10(16)22)14(17-12)20-7-5-3-4-6-8-20/h3-9H2,1-2H3,(H2,16,22).
What are the key properties of 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 334.38 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 16805311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).