1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide

C17H28N6O3 — CID 78201530

IUPAC1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
SMILESCC(C)CCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O3/c1-10(2)4-9-23-12-14(21(3)17(26)20-15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26)
InChIKeyCMBWMLOQVGORII-UHFFFAOYSA-N
MW364.45 g/mol
LogP-0.22
Rot. Bonds4

About 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide

1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide (PubChem CID 78201530) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
PubChem CID78201530
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
SMILESCC(C)CCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O3/c1-10(2)4-9-23-12-14(21(3)17(26)20-15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26)
InChIKeyCMBWMLOQVGORII-UHFFFAOYSA-N
XLogP-0.22
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-(3-Methylbutyl)-8-[(4-methylpiperazin-1-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46999670
1-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 75355206
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
7-cyclohexyl-1,3,4-trimethyl-8-piperazin-1-yl-5H-purine-2,6-dione
CID 70129820
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
8-(3-aminopiperidin-1-yl)-7-cyclohexyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454801
8-(3-aminopiperidin-1-yl)-7-cyclopropyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174454813
8-(3-aminopiperidin-1-yl)-7-cyclopentyl-1,3,4-trimethyl-5H-purine-2,6-dione
CID 174466931
(8aS)-7-(piperidin-1-ium-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7156668
(8aS)-7-(piperidine-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7156669
1,3-Dimethyl-8-piperazinyl-1,3,4,5-tetrahydropurine-2,6-dione
CID 16637311
(8aR)-7-(piperidine-4-carbonyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 25391186

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide (CID 78201530) is 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide is CC(C)CCN1C(N2CCC(C(N)=O)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
The InChIKey is CMBWMLOQVGORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-10(2)4-9-23-12-14(21(3)17(26)20-15(12)25)19-16(23)22-7-5-11(6-8-22)13(18)24/h10-12,14H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26).
What are the key properties of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide?
1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide has a molecular weight of 364.45 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 78201530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).