8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione

C17H25N5O3 — CID 3137578

IUPAC8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3/c1-11(12(2)23)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)21-9-7-5-6-8-10-21/h11H,5-10H2,1-4H3
InChIKeyIJSUYJRBHYBAEH-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.96
Rot. Bonds3

About 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione

8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione (PubChem CID 3137578) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
PubChem CID3137578
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H25N5O3/c1-11(12(2)23)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)21-9-7-5-6-8-10-21/h11H,5-10H2,1-4H3
InChIKeyIJSUYJRBHYBAEH-UHFFFAOYSA-N
XLogP0.96
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione
CID 7306040
3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18576922
1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 6965347
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
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-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione (CID 3137578) is 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione is CC(=O)C(C)n1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The InChIKey is IJSUYJRBHYBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11(12(2)23)22-13-14(19(3)17(25)20(4)15(13)24)18-16(22)21-9-7-5-6-8-10-21/h11H,5-10H2,1-4H3.
What are the key properties of 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione has a molecular weight of 347.42 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione is sourced from PubChem (CID 3137578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).