About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide (PubChem CID 134264261) has the molecular formula C29H25Cl3N4O2
and a molecular weight of 567.90 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide |
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| PubChem CID | 134264261 |
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| Molecular Formula | C29H25Cl3N4O2 |
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| Molecular Weight | 567.90 g/mol |
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| Exact Mass | 566.10 |
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| IUPAC Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12 |
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| InChI | InChI=1S/C29H25Cl3N4O2/c1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33/h4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37) |
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| InChIKey | IBTFHKOXLGQYQS-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.90 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide (CID 134264261) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(Cl)c(OCCN(C)C)c(Cl)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide?
The InChIKey is IBTFHKOXLGQYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N4O2/c1-17-4-5-19(29(37)35-22-14-25(31)27(26(32)15-22)38-11-10-36(2)3)12-18(17)7-9-23-24-13-21(30)8-6-20(24)16-34-28(23)33/h4-6,8,12-16H,10-11H2,1-3H3,(H2,33,34)(H,35,37).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide has a molecular weight of 567.90 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide is sourced from PubChem (CID 134264261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).