ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate

C27H27N5O6 — CID 22100213

About ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate

ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 22100213) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate
• PubChem CID: 22100213
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)NCc2ccn(C3=CC4=C(CC3)CCc3[nH]c(=O)c(=O)n(O)c34)c2)cc1
• InChI: InChI=1S/C27H27N5O6/c1-2-38-26(35)18-3-7-19(8-4-18)29-27(36)28-14-16-11-12-31(15-16)20-9-5-17-6-10-22-23(21(17)13-20)32(37)25(34)24(33)30-22/h3-4,7-8,11-13,15,37H,2,5-6,9-10,14H2,1H3,(H,30,33)(H2,28,29,36)
• InChIKey: YYAPGYRPCHWSCX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 147.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate (CID 22100213) is ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccn(C3=CC4=C(CC3)CCc3[nH]c(=O)c(=O)n(O)c34)c2)cc1.

What is the InChIKey of ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate?

The InChIKey is YYAPGYRPCHWSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-2-38-26(35)18-3-7-19(8-4-18)29-27(36)28-14-16-11-12-31(15-16)20-9-5-17-6-10-22-23(21(17)13-20)32(37)25(34)24(33)30-22/h3-4,7-8,11-13,15,37H,2,5-6,9-10,14H2,1H3,(H,30,33)(H2,28,29,36).

What are the key properties of ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate?

ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 517.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-(1-hydroxy-2,3-dioxo-5,6,7,8-tetrahydro-4H-benzo[f]quinoxalin-9-yl)pyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 22100213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).