1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C25H18F3N7O6 — CID 15817056

About 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 15817056) has the molecular formula C25H18F3N7O6 and a molecular weight of 569.46 g/mol. Its IUPAC name is 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
• PubChem CID: 15817056
• Molecular Formula: C25H18F3N7O6
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.13
• IUPAC Name: 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccc([N+](=O)[O-])cc5)c4)cc3n12
• InChI: InChI=1S/C25H18F3N7O6/c1-12-20(23(37)38)32-21-22(36)31-17-8-16(25(26,27)28)18(9-19(17)34(12)21)33-7-6-13(11-33)10-29-24(39)30-14-2-4-15(5-3-14)35(40)41/h2-9,11H,10H2,1H3,(H,31,36)(H,37,38)(H2,29,30,39)
• InChIKey: DMQNWGJOJPUEGX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 176.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?

The IUPAC name of 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 15817056) is 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

What is the SMILES notation for 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?

The canonical SMILES for 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccc([N+](=O)[O-])cc5)c4)cc3n12.

What is the InChIKey of 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?

The InChIKey is DMQNWGJOJPUEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O6/c1-12-20(23(37)38)32-21-22(36)31-17-8-16(25(26,27)28)18(9-19(17)34(12)21)33-7-6-13(11-33)10-29-24(39)30-14-2-4-15(5-3-14)35(40)41/h2-9,11H,10H2,1H3,(H,31,36)(H,37,38)(H2,29,30,39).

What are the key properties of 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?

1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 569.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 15817056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).