7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C15H24N5O2+ — CID 74688808

IUPAC7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H24N5O2/c1-4-20-11(10-19-8-6-5-7-9-19)16-13-12(20)14(21)18(3)15(22)17(13)2/h12H,4-10H2,1-3H3/q+1
InChIKeyFXTPBBQPWROYIC-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.21
Rot. Bonds3

About 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74688808) has the molecular formula C15H24N5O2+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74688808
Molecular FormulaC15H24N5O2+
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC Name7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H24N5O2/c1-4-20-11(10-19-8-6-5-7-9-19)16-13-12(20)14(21)18(3)15(22)17(13)2/h12H,4-10H2,1-3H3/q+1
InChIKeyFXTPBBQPWROYIC-UHFFFAOYSA-N
XLogP0.21
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74688808) is 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is FXTPBBQPWROYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N5O2/c1-4-20-11(10-19-8-6-5-7-9-19)16-13-12(20)14(21)18(3)15(22)17(13)2/h12H,4-10H2,1-3H3/q+1.
What are the key properties of 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 306.39 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).