About 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile
8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile (PubChem CID 5330123) has the molecular formula C24H22BrClN6O2
and a molecular weight of 541.84 g/mol. Its IUPAC name is 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile.
Molecular Properties
| Compound Name | 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile |
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| PubChem CID | 5330123 |
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| Molecular Formula | C24H22BrClN6O2 |
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| Molecular Weight | 541.84 g/mol |
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| Exact Mass | 540.07 |
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| IUPAC Name | 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile |
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| SMILES | COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl |
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| InChI | InChI=1S/C24H22BrClN6O2/c1-33-23-11-20(17(25)9-18(23)26)30-24-15(12-27)13-28-19-10-22-21(8-16(19)24)29-14-32(22)3-2-31-4-6-34-7-5-31/h8-11,13-14H,2-7H2,1H3,(H,28,30) |
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| InChIKey | HKDZUPNWXCXSMG-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 88.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.84 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile?
The IUPAC name of 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile (CID 5330123) is 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile.
What is the SMILES notation for 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile?
The canonical SMILES for 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc4c(cc23)ncn4CCN2CCOCC2)c(Br)cc1Cl.
What is the InChIKey of 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile?
The InChIKey is HKDZUPNWXCXSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O2/c1-33-23-11-20(17(25)9-18(23)26)30-24-15(12-27)13-28-19-10-22-21(8-16(19)24)29-14-32(22)3-2-31-4-6-34-7-5-31/h8-11,13-14H,2-7H2,1H3,(H,28,30).
What are the key properties of 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile?
8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile has a molecular weight of 541.84 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-4-chloro-5-methoxyanilino)-3-(2-morpholin-4-ylethyl)imidazo[4,5-g]quinoline-7-carbonitrile is sourced from PubChem (CID 5330123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).