4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

C26H28Cl2N4O4 — CID 5328948

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC(O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N4O4/c1-34-23-13-22(19(27)11-20(23)28)31-26-16(14-29)15-30-21-12-25(24(35-2)10-18(21)26)36-9-3-6-32-7-4-17(33)5-8-32/h10-13,15,17,33H,3-9H2,1-2H3,(H,30,31)
InChIKeyZTNMLIDOCZAAEX-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.40
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 5328948) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID5328948
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC(O)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N4O4/c1-34-23-13-22(19(27)11-20(23)28)31-26-16(14-29)15-30-21-12-25(24(35-2)10-18(21)26)36-9-3-6-32-7-4-17(33)5-8-32/h10-13,15,17,33H,3-9H2,1-2H3,(H,30,31)
InChIKeyZTNMLIDOCZAAEX-UHFFFAOYSA-N
XLogP5.40
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 5328948) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCC(O)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is ZTNMLIDOCZAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-34-23-13-22(19(27)11-20(23)28)31-26-16(14-29)15-30-21-12-25(24(35-2)10-18(21)26)36-9-3-6-32-7-4-17(33)5-8-32/h10-13,15,17,33H,3-9H2,1-2H3,(H,30,31).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 531.44 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 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-(4-hydroxypiperidin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).