N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

C30H24N6O3 — CID 11569849

IUPACN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESCOc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C30H24N6O3/c1-39-22-17-15-21(16-18-22)36-30(38)35-24-14-8-13-23(31)26(24)32-27(28(35)34-36)33-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,31H2,1H3,(H,32,33,37)
InChIKeyCLKIIDANGTWZHY-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.39
Rot. Bonds6

About N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide

N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (PubChem CID 11569849) has the molecular formula C30H24N6O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
PubChem CID11569849
Molecular FormulaC30H24N6O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC NameN-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide
SMILESCOc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1
InChIInChI=1S/C30H24N6O3/c1-39-22-17-15-21(16-18-22)36-30(38)35-24-14-8-13-23(31)26(24)32-27(28(35)34-36)33-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,31H2,1H3,(H,32,33,37)
InChIKeyCLKIIDANGTWZHY-UHFFFAOYSA-N
XLogP4.39
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide (CID 11569849) is N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is COc1ccc(-n2nc3c(NC(=O)C(c4ccccc4)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1.
What is the InChIKey of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
The InChIKey is CLKIIDANGTWZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3/c1-39-22-17-15-21(16-18-22)36-30(38)35-24-14-8-13-23(31)26(24)32-27(28(35)34-36)33-29(37)25(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-18,25H,31H2,1H3,(H,32,33,37).
What are the key properties of N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide?
N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide has a molecular weight of 516.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11569849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).