7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide

C28H27N5O2 — CID 50820842

IUPAC7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccccc1C)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C28H27N5O2/c1-19-14-15-23-24(17-19)32(18-22-13-7-6-9-20(22)2)28(35)26-30-25(31-33(23)26)27(34)29-16-8-12-21-10-4-3-5-11-21/h3-7,9-11,13-15,17H,8,12,16,18H2,1-2H3,(H,29,34)
InChIKeyGUPJDUHFUZGPNE-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.07
Rot. Bonds7

About 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide

7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide (PubChem CID 50820842) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
PubChem CID50820842
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccccc1C)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12
InChIInChI=1S/C28H27N5O2/c1-19-14-15-23-24(17-19)32(18-22-13-7-6-9-20(22)2)28(35)26-30-25(31-33(23)26)27(34)29-16-8-12-21-10-4-3-5-11-21/h3-7,9-11,13-15,17H,8,12,16,18H2,1-2H3,(H,29,34)
InChIKeyGUPJDUHFUZGPNE-UHFFFAOYSA-N
XLogP4.07
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 53039112
5-[(4-chlorophenyl)methyl]-7-methyl-N-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 53039113
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
5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-N-pentyl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46261192
ethyl 4-[[7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carbonyl]amino]benzoate
CID 50820902
5-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377748
5-[(4-chlorophenyl)methyl]-N-(2-ethylphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377690
5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820706
5-benzyl-N-(3,4-dimethoxyphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820769
5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820905
N-(3-fluorophenyl)-5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50821009

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The IUPAC name of 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide (CID 50820842) is 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.
What is the SMILES notation for 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The canonical SMILES for 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is Cc1ccc2c(c1)n(Cc1ccccc1C)c(=O)c1nc(C(=O)NCCCc3ccccc3)nn12.
What is the InChIKey of 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The InChIKey is GUPJDUHFUZGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19-14-15-23-24(17-19)32(18-22-13-7-6-9-20(22)2)28(35)26-30-25(31-33(23)26)27(34)29-16-8-12-21-10-4-3-5-11-21/h3-7,9-11,13-15,17H,8,12,16,18H2,1-2H3,(H,29,34).
What are the key properties of 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is sourced from PubChem (CID 50820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).