About 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (PubChem CID 166786865) has the molecular formula C28H34N6
and a molecular weight of 454.62 g/mol. Its IUPAC name is 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.
Molecular Properties
| Compound Name | 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine |
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| PubChem CID | 166786865 |
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| Molecular Formula | C28H34N6 |
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| Molecular Weight | 454.62 g/mol |
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| Exact Mass | 454.28 |
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| IUPAC Name | 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine |
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| SMILES | C=C/C(=C(/C)N(C)C)c1ccc2cnc(NC(=C)c3ccnc(N4CCN(C)CC4)c3)cc2c1 |
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| InChI | InChI=1S/C28H34N6/c1-7-26(21(3)32(4)5)23-8-9-24-19-30-27(17-25(24)16-23)31-20(2)22-10-11-29-28(18-22)34-14-12-33(6)13-15-34/h7-11,16-19H,1-2,12-15H2,3-6H3,(H,30,31)/b26-21+ |
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| InChIKey | WMMXEHGVKNRKGN-YYADALCUSA-N |
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| XLogP | 4.94 |
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| TPSA | 47.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.62 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (CID 166786865) is 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is C=C/C(=C(/C)N(C)C)c1ccc2cnc(NC(=C)c3ccnc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The InChIKey is WMMXEHGVKNRKGN-YYADALCUSA-N. The full InChI is InChI=1S/C28H34N6/c1-7-26(21(3)32(4)5)23-8-9-24-19-30-27(17-25(24)16-23)31-20(2)22-10-11-29-28(18-22)34-14-12-33(6)13-15-34/h7-11,16-19H,1-2,12-15H2,3-6H3,(H,30,31)/b26-21+.
What are the key properties of 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine has a molecular weight of 454.62 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166786865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).