About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (PubChem CID 134276865) has the molecular formula C30H29ClN4O2
and a molecular weight of 513.04 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide |
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| PubChem CID | 134276865 |
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| Molecular Formula | C30H29ClN4O2 |
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| Molecular Weight | 513.04 g/mol |
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| Exact Mass | 512.20 |
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| IUPAC Name | 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12 |
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| InChI | InChI=1S/C30H29ClN4O2/c1-20-4-7-23(30(36)34-18-21-5-11-26(12-6-21)37-15-14-35(2)3)16-22(20)9-13-27-28-17-25(31)10-8-24(28)19-33-29(27)32/h4-8,10-12,16-17,19H,14-15,18H2,1-3H3,(H2,32,33)(H,34,36) |
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| InChIKey | MNTFNGNQGCCOBG-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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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 | 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 | 513.04 |
| LogP ≤ 5 | 5.05 |
| 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-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide (CID 134276865) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
The InChIKey is MNTFNGNQGCCOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c1-20-4-7-23(30(36)34-18-21-5-11-26(12-6-21)37-15-14-35(2)3)16-22(20)9-13-27-28-17-25(31)10-8-24(28)19-33-29(27)32/h4-8,10-12,16-17,19H,14-15,18H2,1-3H3,(H2,32,33)(H,34,36).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide has a molecular weight of 513.04 g/mol, XLogP of 5.05, 7 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-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 134276865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).