About methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate
methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate (PubChem CID 59164216) has the molecular formula C30H36N4O7
and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate.
Molecular Properties
| Compound Name | methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate |
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| PubChem CID | 59164216 |
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| Molecular Formula | C30H36N4O7 |
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| Molecular Weight | 564.64 g/mol |
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| Exact Mass | 564.26 |
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| IUPAC Name | methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate |
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| SMILES | COC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12 |
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| InChI | InChI=1S/C30H36N4O7/c1-30(2,3)41-29(36)32-13-9-15-40-26-16-21-23(17-25(26)37-4)33-19-20(18-31)28(21)34-22-10-6-7-11-24(22)39-14-8-12-27(35)38-5/h6-7,10-11,16-17,19H,8-9,12-15H2,1-5H3,(H,32,36)(H,33,34) |
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| InChIKey | DYEAIYIFBNLGRV-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 141.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.64 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate (CID 59164216) is methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate is COC(=O)CCCOc1ccccc1Nc1c(C#N)cnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate?
The InChIKey is DYEAIYIFBNLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-30(2,3)41-29(36)32-13-9-15-40-26-16-21-23(17-25(26)37-4)33-19-20(18-31)28(21)34-22-10-6-7-11-24(22)39-14-8-12-27(35)38-5/h6-7,10-11,16-17,19H,8-9,12-15H2,1-5H3,(H,32,36)(H,33,34).
What are the key properties of methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate?
methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate has a molecular weight of 564.64 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[3-cyano-7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinolin-4-yl]amino]phenoxy]butanoate is sourced from PubChem (CID 59164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).