About 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (PubChem CID 5330438) has the molecular formula C29H29Cl2N5O3
and a molecular weight of 566.49 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile |
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| PubChem CID | 5330438 |
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| Molecular Formula | C29H29Cl2N5O3 |
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| Molecular Weight | 566.49 g/mol |
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| Exact Mass | 565.16 |
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| IUPAC Name | 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile |
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| SMILES | COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(Cl)cc1Cl |
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| InChI | InChI=1S/C29H29Cl2N5O3/c1-35-4-6-36(7-5-35)8-9-39-28-13-19-11-24-21(10-18(19)12-27(28)38-3)29(20(16-32)17-33-24)34-25-15-26(37-2)23(31)14-22(25)30/h10-15,17H,4-9H2,1-3H3,(H,33,34) |
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| InChIKey | XYLOWGGIQOWLJG-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 82.88 Ų |
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| H-Bond Donors | 1 |
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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 | 566.49 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| 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)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile (CID 5330438) is 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
The InChIKey is XYLOWGGIQOWLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3/c1-35-4-6-36(7-5-35)8-9-39-28-13-19-11-24-21(10-18(19)12-27(28)38-3)29(20(16-32)17-33-24)34-25-15-26(37-2)23(31)14-22(25)30/h10-15,17H,4-9H2,1-3H3,(H,33,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile has a molecular weight of 566.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile is sourced from PubChem (CID 5330438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).