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

C17H26N6O3 — CID 646761

IUPAC1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O3/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/h10-11H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26)
InChIKeyOPXCAILIIYCBBH-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.17
Rot. Bonds5

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

1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (PubChem CID 646761) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
PubChem CID646761
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
SMILESCC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H26N6O3/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/h10-11H,4-9H2,1-3H3,(H2,18,24)(H,20,25,26)
InChIKeyOPXCAILIIYCBBH-UHFFFAOYSA-N
XLogP0.17
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide (CID 646761) is 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is CC(C)CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide?
The InChIKey is OPXCAILIIYCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3/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/h10-11H,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-dioxopurin-8-yl]piperidine-4-carboxamide?
1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 646761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).