About 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol (PubChem CID 11050490) has the molecular formula C38H50N8O
and a molecular weight of 634.87 g/mol. Its IUPAC name is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol.
Molecular Properties
| Compound Name | 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol |
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| PubChem CID | 11050490 |
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| Molecular Formula | C38H50N8O |
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| Molecular Weight | 634.87 g/mol |
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| Exact Mass | 634.41 |
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| IUPAC Name | 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol |
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| SMILES | CN1CCN(Cc2cc(Nc3cc(-c4ccc(N5CCN(C)CC5)cc4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1 |
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| InChI | InChI=1S/C38H50N8O/c1-41-12-18-44(19-13-41)27-30-24-32(25-31(38(30)47)28-45-20-14-42(2)15-21-45)39-37-26-36(40-35-7-5-4-6-34(35)37)29-8-10-33(11-9-29)46-22-16-43(3)17-23-46/h4-11,24-26,47H,12-23,27-28H2,1-3H3,(H,39,40) |
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| InChIKey | OXXWHMTVHDIOIE-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 64.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 634.87 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol (CID 11050490) is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol is CN1CCN(Cc2cc(Nc3cc(-c4ccc(N5CCN(C)CC5)cc4)nc4ccccc34)cc(CN3CCN(C)CC3)c2O)CC1.
What is the InChIKey of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is OXXWHMTVHDIOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O/c1-41-12-18-44(19-13-41)27-30-24-32(25-31(38(30)47)28-45-20-14-42(2)15-21-45)39-37-26-36(40-35-7-5-4-6-34(35)37)29-8-10-33(11-9-29)46-22-16-43(3)17-23-46/h4-11,24-26,47H,12-23,27-28H2,1-3H3,(H,39,40).
What are the key properties of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol?
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 634.87 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 11050490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).