About 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile (PubChem CID 5330439) has the molecular formula C29H28Cl2N4O4
and a molecular weight of 567.47 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile |
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| PubChem CID | 5330439 |
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| Molecular Formula | C29H28Cl2N4O4 |
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| Molecular Weight | 567.47 g/mol |
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| Exact Mass | 566.15 |
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| IUPAC Name | 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile |
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| SMILES | COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl |
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| InChI | InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-12-28(27(38-2)11-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34) |
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| InChIKey | BZVKTCHXAVNHES-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 99.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.47 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile (CID 5330439) is 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?
The InChIKey is BZVKTCHXAVNHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-12-28(27(38-2)11-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile has a molecular weight of 567.47 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).