4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C24H24Cl2N4O3 — CID 5328913

IUPAC4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H24Cl2N4O3/c1-31-22-12-18-21(13-23(22)33-8-2-5-30-6-9-32-10-7-30)28-15-16(14-27)24(18)29-20-4-3-17(25)11-19(20)26/h3-4,11-13,15H,2,5-10H2,1H3,(H,28,29)
InChIKeyBRHLUELBKABILP-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.27
Rot. Bonds8

About 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 5328913) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID5328913
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C24H24Cl2N4O3/c1-31-22-12-18-21(13-23(22)33-8-2-5-30-6-9-32-10-7-30)28-15-16(14-27)24(18)29-20-4-3-17(25)11-19(20)26/h3-4,11-13,15H,2,5-10H2,1H3,(H,28,29)
InChIKeyBRHLUELBKABILP-UHFFFAOYSA-N
XLogP5.27
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bosutinib
CID 5328940
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328931
4-[(2-Bromo-4-chloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328932
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-ethyl-1-piperazinyl)propoxy]-6-methoxy-3-quinolinecarbonitrile
CID 5328941
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy}-6-methoxyquinoline-3-carbonitrile
CID 5328945
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 5328948
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(1-methylpiperidin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5330083
4-[(4-Chloro-5-methoxy-2-methylphenyl)amino]-7-methoxy-8-[2-(morpholin-4-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330435
4-[(4-Chloro-5-methoxy-2-methylphenyl)amino]-7-methoxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330436
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-morpholinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330437
4-(2,4-Dichloro-5-methoxyanilino)-7-methoxy-8-[2-(4-methyl-1-piperazinyl)ethoxy]benzo[g]quinoline-3-carbonitrile
CID 5330438
4-[(2,4-Dichloro-5-methoxyphenyl)amino]-8-[2-(4-hydroxypiperidin-1-yl)ethoxy]-7-methoxybenzo[g]quinoline-3-carbonitrile
CID 5330439

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 5328913) is 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is BRHLUELBKABILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-31-22-12-18-21(13-23(22)33-8-2-5-30-6-9-32-10-7-30)28-15-16(14-27)24(18)29-20-4-3-17(25)11-19(20)26/h3-4,11-13,15H,2,5-10H2,1H3,(H,28,29).
What are the key properties of 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 487.39 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5328913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).