7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C15H21N5O3 — CID 775372

IUPAC7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O
InChIInChI=1S/C15H21N5O3/c1-17-13-12(14(22)18(2)15(17)23)20(10-16-13)9-11(21)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3
InChIKeyCQAUDEAYZJAZRY-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.16
Rot. Bonds2

About 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 775372) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID775372
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O
InChIInChI=1S/C15H21N5O3/c1-17-13-12(14(22)18(2)15(17)23)20(10-16-13)9-11(21)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3
InChIKeyCQAUDEAYZJAZRY-UHFFFAOYSA-N
XLogP-0.16
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 775372) is 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCCCCC2)n(C)c1=O.
What is the InChIKey of 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CQAUDEAYZJAZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-17-13-12(14(22)18(2)15(17)23)20(10-16-13)9-11(21)19-7-5-3-4-6-8-19/h10H,3-9H2,1-2H3.
What are the key properties of 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 319.37 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azepan-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 775372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).