5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide

C25H27ClN6O3 — CID 50820706

IUPAC5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCN3CCOCC3)nn12
InChIInChI=1S/C25H27ClN6O3/c1-17-3-8-20-21(15-17)31(16-18-4-6-19(26)7-5-18)25(34)23-28-22(29-32(20)23)24(33)27-9-2-10-30-11-13-35-14-12-30/h3-8,15H,2,9-14,16H2,1H3,(H,27,33)
InChIKeyFBICNEUYYMETBG-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.51
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide (PubChem CID 50820706) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
PubChem CID50820706
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
SMILESCc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCN3CCOCC3)nn12
InChIInChI=1S/C25H27ClN6O3/c1-17-3-8-20-21(15-17)31(16-18-4-6-19(26)7-5-18)25(34)23-28-22(29-32(20)23)24(33)27-9-2-10-30-11-13-35-14-12-30/h3-8,15H,2,9-14,16H2,1H3,(H,27,33)
InChIKeyFBICNEUYYMETBG-UHFFFAOYSA-N
XLogP2.51
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
5-[(4-chlorophenyl)methyl]-N-(2-ethylphenyl)-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377690
5-[(3-fluorophenyl)methyl]-7-methyl-4-oxo-N-pentyl-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46261192
7-methyl-5-[(2-methylphenyl)methyl]-4-oxo-N-(3-phenylpropyl)-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820842
5-[(3-chlorophenyl)methyl]-N-cycloheptyl-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377750
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
N-(3-fluorophenyl)-7-methyl-5-[(4-methylphenyl)methyl]-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 50820609
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714
N-(3-acetylphenyl)-5-[(3-chlorophenyl)methyl]-7-methyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide
CID 46377761
5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 42785629
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836502

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The IUPAC name of 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) is 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is Cc1ccc2c(c1)n(Cc1ccc(Cl)cc1)c(=O)c1nc(C(=O)NCCCN3CCOCC3)nn12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
The InChIKey is FBICNEUYYMETBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-17-3-8-20-21(15-17)31(16-18-4-6-19(26)7-5-18)25(34)23-28-22(29-32(20)23)24(33)27-9-2-10-30-11-13-35-14-12-30/h3-8,15H,2,9-14,16H2,1H3,(H,27,33).
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide?
5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxamide is sourced from PubChem (CID 50820706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).