About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one (PubChem CID 158797792) has the molecular formula C26H25ClN4O
and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one.
Molecular Properties
| Compound Name | 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one |
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| PubChem CID | 158797792 |
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| Molecular Formula | C26H25ClN4O |
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| Molecular Weight | 444.97 g/mol |
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| Exact Mass | 444.17 |
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| IUPAC Name | 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one |
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| SMILES | Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1 |
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| InChI | InChI=1S/C26H25ClN4O/c27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25/h6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30) |
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| InChIKey | CAGYHOSZZLHJJU-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 80.37 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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.97 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one (CID 158797792) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCCC2=NCCN2)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?
The InChIKey is CAGYHOSZZLHJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O/c27-21-12-11-20-17-31-26(28)22(23(20)16-21)13-8-18-6-9-19(10-7-18)24(32)4-2-1-3-5-25-29-14-15-30-25/h6-7,9-12,16-17H,1-5,14-15H2,(H2,28,31)(H,29,30).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one has a molecular weight of 444.97 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one is sourced from PubChem (CID 158797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).