3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide

C20H24N6O3 — CID 91948260

IUPAC3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C20H24N6O3/c1-12-7-4-5-9-14(12)21-19(28)26-10-6-8-13(11-26)16-22-15-17(23-16)24(2)20(29)25(3)18(15)27/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,21,28)(H,22,23)
InChIKeyITHXGLBOIYFALI-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.68
Rot. Bonds2

About 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide

3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide (PubChem CID 91948260) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
PubChem CID91948260
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
SMILESCc1ccccc1NC(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C20H24N6O3/c1-12-7-4-5-9-14(12)21-19(28)26-10-6-8-13(11-26)16-22-15-17(23-16)24(2)20(29)25(3)18(15)27/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,21,28)(H,22,23)
InChIKeyITHXGLBOIYFALI-UHFFFAOYSA-N
XLogP1.68
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948205
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948203
(3R)-3-(methylamino)-N-(2-methylphenyl)piperidine-1-carboxamide;hydrochloride
CID 172646427
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
N-(2-methylphenyl)azepane-1-carboxamide
CID 19165583
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide (CID 91948260) is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide is Cc1ccccc1NC(=O)N1CCCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide?
The InChIKey is ITHXGLBOIYFALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-12-7-4-5-9-14(12)21-19(28)26-10-6-8-13(11-26)16-22-15-17(23-16)24(2)20(29)25(3)18(15)27/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,21,28)(H,22,23).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide?
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 91948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).