4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile

C25H18Cl2N4O3 — CID 5330502

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H18Cl2N4O3/c1-33-23-10-18-21(9-16(23)4-3-15-5-7-31(32)8-6-15)29-14-17(13-28)25(18)30-22-12-24(34-2)20(27)11-19(22)26/h3-12,14H,1-2H3,(H,29,30)/b4-3+
InChIKeyLMEHKNIOALOSME-ONEGZZNKSA-N
MW493.35 g/mol
LogP5.98
Rot. Bonds6

About 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile (PubChem CID 5330502) has the molecular formula C25H18Cl2N4O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile
PubChem CID5330502
Molecular FormulaC25H18Cl2N4O3
Molecular Weight493.35 g/mol
Exact Mass492.08
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C25H18Cl2N4O3/c1-33-23-10-18-21(9-16(23)4-3-15-5-7-31(32)8-6-15)29-14-17(13-28)25(18)30-22-12-24(34-2)20(27)11-19(22)26/h3-12,14H,1-2H3,(H,29,30)/b4-3+
InChIKeyLMEHKNIOALOSME-ONEGZZNKSA-N
XLogP5.98
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[(2,4-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
Bosutinib Monohydrate
CID 11990828
4-[(2,4-Dichlorophenyl)amino]-6,7-dimethoxy-3-quinolinecarbonitrile
CID 5328887
4-[(2,4-Dichlorophenyl)amino]-7-methoxyquinoline-3-carbonitrile
CID 5328896
4-[(2,4-Dichlorophenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328913
4-[(2,4-Dichlorophenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 5328914
4-[(2-Chloro-5-methoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile (CID 5330502) is 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cc[n+]([O-])cc4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile?
The InChIKey is LMEHKNIOALOSME-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H18Cl2N4O3/c1-33-23-10-18-21(9-16(23)4-3-15-5-7-31(32)8-6-15)29-14-17(13-28)25(18)30-22-12-24(34-2)20(27)11-19(22)26/h3-12,14H,1-2H3,(H,29,30)/b4-3+.
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile has a molecular weight of 493.35 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).