3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione

C14H20N5O3+ — CID 74536852

IUPAC3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(=O)N2CCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C14H20N5O3/c1-16-9-15-12-11(16)13(21)19(14(22)17(12)2)8-10(20)18-6-4-3-5-7-18/h9,11H,3-8H2,1-2H3/q+1
InChIKeyUBKSZDNEGFWMMX-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.66
Rot. Bonds2

About 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione

3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74536852) has the molecular formula C14H20N5O3+ and a molecular weight of 306.35 g/mol. Its IUPAC name is 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74536852
Molecular FormulaC14H20N5O3+
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(CC(=O)N2CCCCC2)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C14H20N5O3/c1-16-9-15-12-11(16)13(21)19(14(22)17(12)2)8-10(20)18-6-4-3-5-7-18/h9,11H,3-8H2,1-2H3/q+1
InChIKeyUBKSZDNEGFWMMX-UHFFFAOYSA-N
XLogP-0.66
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
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
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione (CID 74536852) is 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)N(CC(=O)N2CCCCC2)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is UBKSZDNEGFWMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O3/c1-16-9-15-12-11(16)13(21)19(14(22)17(12)2)8-10(20)18-6-4-3-5-7-18/h9,11H,3-8H2,1-2H3/q+1.
What are the key properties of 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione?
3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 306.35 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74536852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).