1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione

C16H20N8O3 — CID 121151310

IUPAC1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(n3ccnn3)CC2)n(C)c1=O
InChIInChI=1S/C16H20N8O3/c1-20-14-13(15(26)21(2)16(20)27)23(10-17-14)9-12(25)22-6-3-11(4-7-22)24-8-5-18-19-24/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyUPUIVAODFYYSPX-UHFFFAOYSA-N
MW372.39 g/mol
LogP-1.11
Rot. Bonds3

About 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione (PubChem CID 121151310) has the molecular formula C16H20N8O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
PubChem CID121151310
Molecular FormulaC16H20N8O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCC(n3ccnn3)CC2)n(C)c1=O
InChIInChI=1S/C16H20N8O3/c1-20-14-13(15(26)21(2)16(20)27)23(10-17-14)9-12(25)22-6-3-11(4-7-22)24-8-5-18-19-24/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyUPUIVAODFYYSPX-UHFFFAOYSA-N
XLogP-1.11
TPSA112.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247
1,3-dimethyl-7-[2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 90592326
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23854569
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-[2-oxo-2-(4-quinoxalin-2-yloxypiperidin-1-yl)ethyl]purine-2,6-dione
CID 90559993
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90632226
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione (CID 121151310) is 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCC(n3ccnn3)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is UPUIVAODFYYSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O3/c1-20-14-13(15(26)21(2)16(20)27)23(10-17-14)9-12(25)22-6-3-11(4-7-22)24-8-5-18-19-24/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 372.39 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 121151310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).