1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C15H22N5O3+ — CID 85456734

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(=O)N2CCCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C15H22N5O3/c1-17-10-16-13-12(17)14(22)20(15(23)18(13)2)9-11(21)19-7-5-3-4-6-8-19/h10,12H,3-9H2,1-2H3/q+1
InChIKeyKQJQVWJGXRWBBQ-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.27
Rot. Bonds2

About 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 85456734) has the molecular formula C15H22N5O3+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID85456734
Molecular FormulaC15H22N5O3+
Molecular Weight320.37 g/mol
Exact Mass320.17
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(=O)N2CCCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C15H22N5O3/c1-17-10-16-13-12(17)14(22)20(15(23)18(13)2)9-11(21)19-7-5-3-4-6-8-19/h10,12H,3-9H2,1-2H3/q+1
InChIKeyKQJQVWJGXRWBBQ-UHFFFAOYSA-N
XLogP-0.27
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78187034
2-(2-oxo-2-piperidin-1-ylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 78827345
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
1,3-dimethyl-7-[2-oxo-2-[4-(prop-2-ynoxymethyl)piperidin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75278528
1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 60624274
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
2-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 113340196
1-(azepan-1-yl)-2-(2,3-dimethylimidazol-3-ium-1-yl)ethanone
CID 21079086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 85456734) is 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)N(CC(=O)N2CCCCCC2)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is KQJQVWJGXRWBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O3/c1-17-10-16-13-12(17)14(22)20(15(23)18(13)2)9-11(21)19-7-5-3-4-6-8-19/h10,12H,3-9H2,1-2H3/q+1.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 320.37 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 85456734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).