8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

C15H23N5O2 — CID 776154

IUPAC8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H23N5O2/c1-10(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-6-4-5-7-9-19/h10H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyORXBYZBVGAHFTQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.38
Rot. Bonds2

About 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione

8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 776154) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
PubChem CID776154
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H23N5O2/c1-10(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-6-4-5-7-9-19/h10H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyORXBYZBVGAHFTQ-UHFFFAOYSA-N
XLogP1.38
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione (CID 776154) is 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is ORXBYZBVGAHFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-10(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-6-4-5-7-9-19/h10H,4-9H2,1-3H3,(H,17,21,22).
What are the key properties of 8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione?
8-(azepan-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 1.38, 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)-3-methyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 776154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).