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

C35H45Cl2N5O6 — CID 155449465

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 155449465) has the molecular formula C35H45Cl2N5O6 and a molecular weight of 702.68 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 155449465
• Molecular Formula: C35H45Cl2N5O6
• Molecular Weight: 702.68 g/mol
• Exact Mass: 701.27
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: CCOCCOCCCCCC(=O)N1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
• InChI: InChI=1S/C35H45Cl2N5O6/c1-4-46-17-18-47-15-7-5-6-9-34(43)42-13-11-41(12-14-42)10-8-16-48-33-21-29-26(19-32(33)45-3)35(25(23-38)24-39-29)40-30-22-31(44-2)28(37)20-27(30)36/h19-22,24H,4-18H2,1-3H3,(H,39,40)
• InChIKey: KNCOBUHVHIOZOH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 118.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 155449465) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is CCOCCOCCCCCC(=O)N1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is KNCOBUHVHIOZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Cl2N5O6/c1-4-46-17-18-47-15-7-5-6-9-34(43)42-13-11-41(12-14-42)10-8-16-48-33-21-29-26(19-32(33)45-3)35(25(23-38)24-39-29)40-30-22-31(44-2)28(37)20-27(30)36/h19-22,24H,4-18H2,1-3H3,(H,39,40).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 702.68 g/mol, XLogP of 6.70, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 155449465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).