About 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273411) has the molecular formula C33H34N6O4
and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
Molecular Properties
| Compound Name | 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide |
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| PubChem CID | 121273411 |
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| Molecular Formula | C33H34N6O4 |
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| Molecular Weight | 578.67 g/mol |
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| Exact Mass | 578.26 |
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| IUPAC Name | 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide |
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| SMILES | CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C33H34N6O4/c1-3-7-32(40)36-28-22-26-27(23-30(28)42-21-6-16-39-19-17-38(2)18-20-39)34-15-13-29(26)43-25-11-9-24(10-12-25)33(41)37-31-8-4-5-14-35-31/h4-5,8-15,22-23H,6,16-21H2,1-2H3,(H,36,40)(H,35,37,41) |
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| InChIKey | LECJZCIWDXDFRT-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.67 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273411) is 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is LECJZCIWDXDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4/c1-3-7-32(40)36-28-22-26-27(23-30(28)42-21-6-16-39-19-17-38(2)18-20-39)34-15-13-29(26)43-25-11-9-24(10-12-25)33(41)37-31-8-4-5-14-35-31/h4-5,8-15,22-23H,6,16-21H2,1-2H3,(H,36,40)(H,35,37,41).
What are the key properties of 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 578.67 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(but-2-ynoylamino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).