8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione

C14H19N5O2 — CID 51056257

IUPAC8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione
SMILESC=Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O2/c1-3-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-8-6-4-5-7-9-18/h3H,1,4-9H2,2H3,(H,16,20,21)
InChIKeyKCXNLDGKWDBKEI-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.90
Rot. Bonds2

About 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione (PubChem CID 51056257) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione
PubChem CID51056257
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione
SMILESC=Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O2/c1-3-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-8-6-4-5-7-9-18/h3H,1,4-9H2,2H3,(H,16,20,21)
InChIKeyKCXNLDGKWDBKEI-UHFFFAOYSA-N
XLogP0.90
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
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
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
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
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 6491972
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
CID 6965336
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
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 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione (CID 51056257) is 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione is C=Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione?
The InChIKey is KCXNLDGKWDBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-8-6-4-5-7-9-18/h3H,1,4-9H2,2H3,(H,16,20,21).
What are the key properties of 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione has a molecular weight of 289.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-ethenyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 51056257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).