About tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate
tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate (PubChem CID 171083028) has the molecular formula C28H32N4O5
and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate |
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| PubChem CID | 171083028 |
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| Molecular Formula | C28H32N4O5 |
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| Molecular Weight | 504.59 g/mol |
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| Exact Mass | 504.24 |
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| IUPAC Name | tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate |
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| SMILES | CN(CCOc1cccc(Oc2ccc(N)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H32N4O5/c1-28(2,3)37-27(34)31(4)13-14-35-19-7-6-8-20(16-19)36-24-10-9-18(29)15-22(24)23-17-32(5)26(33)25-21(23)11-12-30-25/h6-12,15-17,30H,13-14,29H2,1-5H3 |
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| InChIKey | QWLFSHZKXBTNIA-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 111.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.59 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate (CID 171083028) is tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate is CN(CCOc1cccc(Oc2ccc(N)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?
The InChIKey is QWLFSHZKXBTNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-28(2,3)37-27(34)31(4)13-14-35-19-7-6-8-20(16-19)36-24-10-9-18(29)15-22(24)23-17-32(5)26(33)25-21(23)11-12-30-25/h6-12,15-17,30H,13-14,29H2,1-5H3.
What are the key properties of tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate has a molecular weight of 504.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-amino-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 171083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).