ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate

C28H25N5O4 — CID 50820902

IUPACethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4C)c4cc(C)ccc4n3n2)cc1
InChIInChI=1S/C28H25N5O4/c1-4-37-28(36)19-10-12-21(13-11-19)29-26(34)24-30-25-27(35)32(16-20-8-6-5-7-18(20)3)23-15-17(2)9-14-22(23)33(25)31-24/h5-15H,4,16H2,1-3H3,(H,29,34)
InChIKeyDLNXAGCMVDYJJC-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.14
Rot. Bonds6

About ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate

ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate (PubChem CID 50820902) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate
PubChem CID50820902
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4C)c4cc(C)ccc4n3n2)cc1
InChIInChI=1S/C28H25N5O4/c1-4-37-28(36)19-10-12-21(13-11-19)29-26(34)24-30-25-27(35)32(16-20-8-6-5-7-18(20)3)23-15-17(2)9-14-22(23)33(25)31-24/h5-15H,4,16H2,1-3H3,(H,29,34)
InChIKeyDLNXAGCMVDYJJC-UHFFFAOYSA-N
XLogP4.14
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dimethylphenyl)-7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820591
N-(2,3-dimethylphenyl)-7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820779
7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820842
N-(4-ethylphenyl)-5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820994
5-[(4-chlorophenyl)methyl]-7-methyl-N-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 53039113
5-benzyl-N-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820769
N-(3-chlorophenyl)-7-methyl-5-[(4-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820800
N-(3-fluorophenyl)-5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50821009
N-(3-fluorophenyl)-7-methyl-5-[(4-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820609
ethyl 4-[[1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]benzoate
CID 7598620
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 53039112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate (CID 50820902) is ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4C)c4cc(C)ccc4n3n2)cc1.
What is the InChIKey of ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate?
The InChIKey is DLNXAGCMVDYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-4-37-28(36)19-10-12-21(13-11-19)29-26(34)24-30-25-27(35)32(16-20-8-6-5-7-18(20)3)23-15-17(2)9-14-22(23)33(25)31-24/h5-15H,4,16H2,1-3H3,(H,29,34).
What are the key properties of ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate?
ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate has a molecular weight of 495.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50820902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).