N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide

C18H22N6O3 — CID 127944775

IUPACN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc3nnc(C4CCC4)n3c2)C(=O)C1=O
InChIInChI=1S/C18H22N6O3/c1-2-22-8-9-23(18(27)17(22)26)11-15(25)19-13-6-7-14-20-21-16(24(14)10-13)12-4-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,25)
InChIKeyCHPKFWGHZVJBHB-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.63
Rot. Bonds5

About N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide

N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide (PubChem CID 127944775) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
PubChem CID127944775
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2ccc3nnc(C4CCC4)n3c2)C(=O)C1=O
InChIInChI=1S/C18H22N6O3/c1-2-22-8-9-23(18(27)17(22)26)11-15(25)19-13-6-7-14-20-21-16(24(14)10-13)12-4-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,25)
InChIKeyCHPKFWGHZVJBHB-UHFFFAOYSA-N
XLogP0.63
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The IUPAC name of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide (CID 127944775) is N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide is CCN1CCN(CC(=O)Nc2ccc3nnc(C4CCC4)n3c2)C(=O)C1=O.
What is the InChIKey of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
The InChIKey is CHPKFWGHZVJBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-2-22-8-9-23(18(27)17(22)26)11-15(25)19-13-6-7-14-20-21-16(24(14)10-13)12-4-3-5-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,19,25).
What are the key properties of N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide?
N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide has a molecular weight of 370.41 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide is sourced from PubChem (CID 127944775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).