About methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate
methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (PubChem CID 71624651) has the molecular formula C42H45N3O8
and a molecular weight of 719.83 g/mol. Its IUPAC name is methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.
Molecular Properties
| Compound Name | methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate |
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| PubChem CID | 71624651 |
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| Molecular Formula | C42H45N3O8 |
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| Molecular Weight | 719.83 g/mol |
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| Exact Mass | 719.32 |
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| IUPAC Name | methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate |
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| SMILES | COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2 |
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| InChI | InChI=1S/C42H45N3O8/c1-48-18-19-51-20-21-52-22-23-53-40-26-34-28-45(17-16-33(34)25-39(40)49-2)27-29-8-10-30(11-9-29)32-12-14-35(42(47)50-3)38(24-32)44-41(46)37-15-13-31-6-4-5-7-36(31)43-37/h4-15,24-26H,16-23,27-28H2,1-3H3,(H,44,46) |
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| InChIKey | CQOXFZXXVWFHCB-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 117.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 719.83 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The IUPAC name of methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate (CID 71624651) is methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The canonical SMILES for methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2.
What is the InChIKey of methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
The InChIKey is CQOXFZXXVWFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O8/c1-48-18-19-51-20-21-52-22-23-53-40-26-34-28-45(17-16-33(34)25-39(40)49-2)27-29-8-10-30(11-9-29)32-12-14-35(42(47)50-3)38(24-32)44-41(46)37-15-13-31-6-4-5-7-36(31)43-37/h4-15,24-26H,16-23,27-28H2,1-3H3,(H,44,46).
What are the key properties of methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate?
methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate has a molecular weight of 719.83 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(quinoline-2-carbonylamino)benzoate is sourced from PubChem (CID 71624651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).