4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

C25H27Cl2N5O2 — CID 10323707

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-18-4-5-19-22(12-18)29-16-17(15-28)25(19)30-23-14-24(33-2)21(27)13-20(23)26/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyCIZNOHJXGBTGFL-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.18
Rot. Bonds8

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 10323707) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID10323707
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-18-4-5-19-22(12-18)29-16-17(15-28)25(19)30-23-14-24(33-2)21(27)13-20(23)26/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyCIZNOHJXGBTGFL-UHFFFAOYSA-N
XLogP5.18
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 10323707) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is CIZNOHJXGBTGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-18-4-5-19-22(12-18)29-16-17(15-28)25(19)30-23-14-24(33-2)21(27)13-20(23)26/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile has a molecular weight of 500.43 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 10323707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).