methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate

C25H19N5O5 — CID 44586053

IUPACmethyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccc(OC)cc4)nc23)cc1
InChIInChI=1S/C25H19N5O5/c1-34-18-13-11-17(12-14-18)30-25(33)29-20-6-4-3-5-19(20)26-21(22(29)28-30)27-23(31)15-7-9-16(10-8-15)24(32)35-2/h3-14H,1-2H3,(H,26,27,31)
InChIKeyHHWJIRLIHUBABC-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate

methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate (PubChem CID 44586053) has the molecular formula C25H19N5O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate
PubChem CID44586053
Molecular FormulaC25H19N5O5
Molecular Weight469.46 g/mol
Exact Mass469.14
IUPAC Namemethyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccc(OC)cc4)nc23)cc1
InChIInChI=1S/C25H19N5O5/c1-34-18-13-11-17(12-14-18)30-25(33)29-20-6-4-3-5-19(20)26-21(22(29)28-30)27-23(31)15-7-9-16(10-8-15)24(32)35-2/h3-14H,1-2H3,(H,26,27,31)
InChIKeyHHWJIRLIHUBABC-UHFFFAOYSA-N
XLogP3.08
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate (CID 44586053) is methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccc(OC)cc4)nc23)cc1.
What is the InChIKey of methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate?
The InChIKey is HHWJIRLIHUBABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O5/c1-34-18-13-11-17(12-14-18)30-25(33)29-20-6-4-3-5-19(20)26-21(22(29)28-30)27-23(31)15-7-9-16(10-8-15)24(32)35-2/h3-14H,1-2H3,(H,26,27,31).
What are the key properties of methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate?
methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate has a molecular weight of 469.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 44586053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).