tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate

C28H32BrN7O5 — CID 171060034

About tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 171060034) has the molecular formula C28H32BrN7O5 and a molecular weight of 626.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 171060034
• Molecular Formula: C28H32BrN7O5
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.16
• IUPAC Name: tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCNC(=O)OC(C)(C)C)c(Br)c4)cc3n2)cn1
• InChI: InChI=1S/C28H32BrN7O5/c1-28(2,3)41-27(38)30-9-10-39-11-12-40-25-8-6-19(13-21(25)29)33-26(37)34-20-5-7-22-23(14-20)35-24(16-31-22)18-15-32-36(4)17-18/h5-8,13-17H,9-12H2,1-4H3,(H,30,38)(H2,33,34,37)
• InChIKey: YSRSSUNPVSIQBO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate (CID 171060034) is tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate is Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCNC(=O)OC(C)(C)C)c(Br)c4)cc3n2)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is YSRSSUNPVSIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN7O5/c1-28(2,3)41-27(38)30-9-10-39-11-12-40-25-8-6-19(13-21(25)29)33-26(37)34-20-5-7-22-23(14-20)35-24(16-31-22)18-15-32-36(4)17-18/h5-8,13-17H,9-12H2,1-4H3,(H,30,38)(H2,33,34,37).

What are the key properties of tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 626.51 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 171060034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).