About ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate
ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 58124910) has the molecular formula C25H33BrN2O5
and a molecular weight of 521.45 g/mol. Its IUPAC name is ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate |
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| PubChem CID | 58124910 |
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| Molecular Formula | C25H33BrN2O5 |
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| Molecular Weight | 521.45 g/mol |
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| Exact Mass | 520.16 |
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| IUPAC Name | ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate |
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| SMILES | C#CCCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)OCC)C(C)(C)C |
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| InChI | InChI=1S/C25H33BrN2O5/c1-7-9-10-11-13-28(25(3,4)5)23(30)22(29)27-14-12-17-15-20(32-6)19(26)16-18(17)21(27)24(31)33-8-2/h1,15-16,21H,8-14H2,2-6H3 |
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| InChIKey | BWLZVSQMQWZDJG-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 76.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.45 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 58124910) is ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is C#CCCCCN(C(=O)C(=O)N1CCc2cc(OC)c(Br)cc2C1C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is BWLZVSQMQWZDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O5/c1-7-9-10-11-13-28(25(3,4)5)23(30)22(29)27-14-12-17-15-20(32-6)19(26)16-18(17)21(27)24(31)33-8-2/h1,15-16,21H,8-14H2,2-6H3.
What are the key properties of ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2-[2-[tert-butyl(hex-5-ynyl)amino]-2-oxoacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 58124910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).