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 |
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| PubChem CID | 171060034 |
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| Molecular Formula | C28H32BrN7O5 |
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| Molecular Weight | 626.51 g/mol |
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| Exact Mass | 625.16 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-bromo-4-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]carbamoylamino]phenoxy]ethoxy]ethyl]carbamate |
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| SMILES | Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccc(OCCOCCNC(=O)OC(C)(C)C)c(Br)c4)cc3n2)cn1 |
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| 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) |
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| InChIKey | YSRSSUNPVSIQBO-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 141.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).