[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H49F3N4O6 — CID 123561417

About [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 123561417) has the molecular formula C35H49F3N4O6 and a molecular weight of 678.79 g/mol. Its IUPAC name is [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123561417
• Molecular Formula: C35H49F3N4O6
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.36
• IUPAC Name: [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CCN(C(=O)C(NC(=O)OC2(C(F)(F)F)CCCC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(C)(C)C)C1C(C)=O
• InChI: InChI=1S/C35H49F3N4O6/c1-7-22-17-19-42(28(22)21(2)43)31(45)29(33(3,4)5)41-32(46)48-34(35(36,37)38)18-11-13-23(34)12-9-8-10-14-26-30(44)40-27-20-24(47-6)15-16-25(27)39-26/h15-16,20,22-23,28-29H,7-14,17-19H2,1-6H3,(H,40,44)(H,41,46)
• InChIKey: BXPUZEOCNCVFOJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 123561417) is [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC1CCN(C(=O)C(NC(=O)OC2(C(F)(F)F)CCCC2CCCCCc2nc3ccc(OC)cc3[nH]c2=O)C(C)(C)C)C1C(C)=O.

What is the InChIKey of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BXPUZEOCNCVFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N4O6/c1-7-22-17-19-42(28(22)21(2)43)31(45)29(33(3,4)5)41-32(46)48-34(35(36,37)38)18-11-13-23(34)12-9-8-10-14-26-30(44)40-27-20-24(47-6)15-16-25(27)39-26/h15-16,20,22-23,28-29H,7-14,17-19H2,1-6H3,(H,40,44)(H,41,46).

What are the key properties of [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 678.79 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-1-(trifluoromethyl)cyclopentyl] N-[1-(2-acetyl-3-ethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123561417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).