4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

C46H49Cl2N7O10 — CID 153339694

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 153339694) has the molecular formula C46H49Cl2N7O10 and a molecular weight of 930.84 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 153339694
• Molecular Formula: C46H49Cl2N7O10
• Molecular Weight: 930.84 g/mol
• Exact Mass: 929.29
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C46H49Cl2N7O10/c1-61-37-25-35(32(47)23-33(37)48)51-43-29(26-49)27-50-34-24-39(38(62-2)22-31(34)43)65-18-5-12-53-13-15-54(16-14-53)41(57)11-19-64-21-20-63-17-4-7-28-6-3-8-30-42(28)46(60)55(45(30)59)36-9-10-40(56)52-44(36)58/h3,6,8,22-25,27,36H,4-5,7,9-21H2,1-2H3,(H,50,51)(H,52,56,58)
• InChIKey: YDZMRKGSTBWKRC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 201.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 153339694) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

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

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCOCCOCCCc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl.

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

The InChIKey is YDZMRKGSTBWKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49Cl2N7O10/c1-61-37-25-35(32(47)23-33(37)48)51-43-29(26-49)27-50-34-24-39(38(62-2)22-31(34)43)65-18-5-12-53-13-15-54(16-14-53)41(57)11-19-64-21-20-63-17-4-7-28-6-3-8-30-42(28)46(60)55(45(30)59)36-9-10-40(56)52-44(36)58/h3,6,8,22-25,27,36H,4-5,7,9-21H2,1-2H3,(H,50,51)(H,52,56,58).

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 930.84 g/mol, XLogP of 5.54, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]propanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 153339694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).