4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile

C23H17Cl2N5O3 — CID 23437849

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cnc(C=O)n4C)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2N5O3/c1-30-19(10-28-22(30)11-31)14-4-17-13(5-20(14)32-2)23(12(8-26)9-27-17)29-18-7-21(33-3)16(25)6-15(18)24/h4-7,9-11H,1-3H3,(H,27,29)
InChIKeySIDDMCGWLBQEPH-UHFFFAOYSA-N
MW482.33 g/mol
LogP5.39
Rot. Bonds6

About 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile (PubChem CID 23437849) has the molecular formula C23H17Cl2N5O3 and a molecular weight of 482.33 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
PubChem CID23437849
Molecular FormulaC23H17Cl2N5O3
Molecular Weight482.33 g/mol
Exact Mass481.07
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cnc(C=O)n4C)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2N5O3/c1-30-19(10-28-22(30)11-31)14-4-17-13(5-20(14)32-2)23(12(8-26)9-27-17)29-18-7-21(33-3)16(25)6-15(18)24/h4-7,9-11H,1-3H3,(H,27,29)
InChIKeySIDDMCGWLBQEPH-UHFFFAOYSA-N
XLogP5.39
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-methyl-2-[(4-methylpiperazin-1-yl)methyl]imidazol-4-yl]quinoline-3-carbonitrile
CID 23438194
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-yl]quinoline-3-carbonitrile
CID 11541124
4-(2,4-dichloro-5-methoxyanilino)-7-[5-(diethylaminomethyl)furan-3-yl]-6-methoxyquinoline-3-carbonitrile
CID 11713407
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-1-(2-oxoethoxy)prop-1-en-2-yl]quinoline-3-carbonitrile;ethane
CID 143191495
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-pyrazin-2-ylethenyl]quinoline-3-carbonitrile
CID 5330498
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-(3-piperazin-1-ylprop-1-ynyl)quinoline-3-carbonitrile
CID 90213024
4-(2,4-dichloro-5-methoxyanilino)-7-phenylquinoline-3-carbonitrile
CID 141040646
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
CID 10346868

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile (CID 23437849) is 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4cnc(C=O)n4C)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is SIDDMCGWLBQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O3/c1-30-19(10-28-22(30)11-31)14-4-17-13(5-20(14)32-2)23(12(8-26)9-27-17)29-18-7-21(33-3)16(25)6-15(18)24/h4-7,9-11H,1-3H3,(H,27,29).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 482.33 g/mol, XLogP of 5.39, 6 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-(2-formyl-3-methylimidazol-4-yl)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 23437849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).