4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

C25H27Cl2N5O2 — CID 5328914

IUPAC4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-24-14-22-19(13-23(24)33-2)25(17(15-28)16-29-22)30-21-5-4-18(26)12-20(21)27/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyMVQUQGLRQPMJPU-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.18
Rot. Bonds8

About 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (PubChem CID 5328914) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
PubChem CID5328914
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-24-14-22-19(13-23(24)33-2)25(17(15-28)16-29-22)30-21-5-4-18(26)12-20(21)27/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30)
InChIKeyMVQUQGLRQPMJPU-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-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile (CID 5328914) is 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
The InChIKey is MVQUQGLRQPMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-31-7-9-32(10-8-31)6-3-11-34-24-14-22-19(13-23(24)33-2)25(17(15-28)16-29-22)30-21-5-4-18(26)12-20(21)27/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,29,30).
What are the key properties of 4-(2,4-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile?
4-(2,4-dichloroanilino)-6-methoxy-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-dichloroanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 5328914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).