4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile

C24H21Cl2N5O3 — CID 5328951

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnc4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2N5O3/c1-32-21-11-20(17(25)9-18(21)26)30-24-15(12-27)13-29-19-10-23(22(33-2)8-16(19)24)34-7-3-5-31-6-4-28-14-31/h4,6,8-11,13-14H,3,5,7H2,1-2H3,(H,29,30)
InChIKeyKQEWHGHWFIFGMR-UHFFFAOYSA-N
MW498.37 g/mol
LogP5.84
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile (PubChem CID 5328951) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile
PubChem CID5328951
Molecular FormulaC24H21Cl2N5O3
Molecular Weight498.37 g/mol
Exact Mass497.10
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnc4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2N5O3/c1-32-21-11-20(17(25)9-18(21)26)30-24-15(12-27)13-29-19-10-23(22(33-2)8-16(19)24)34-7-3-5-31-6-4-28-14-31/h4,6,8-11,13-14H,3,5,7H2,1-2H3,(H,29,30)
InChIKeyKQEWHGHWFIFGMR-UHFFFAOYSA-N
XLogP5.84
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile (CID 5328951) is 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCn4ccnc4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile?
The InChIKey is KQEWHGHWFIFGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-32-21-11-20(17(25)9-18(21)26)30-24-15(12-27)13-29-19-10-23(22(33-2)8-16(19)24)34-7-3-5-31-6-4-28-14-31/h4,6,8-11,13-14H,3,5,7H2,1-2H3,(H,29,30).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile has a molecular weight of 498.37 g/mol, XLogP of 5.84, 9 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-(3-imidazol-1-ylpropoxy)-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).