4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

C42H43Cl2N7O8 — CID 153339731

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 153339731) has the molecular formula C42H43Cl2N7O8 and a molecular weight of 844.75 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 153339731
• Molecular Formula: C42H43Cl2N7O8
• Molecular Weight: 844.75 g/mol
• Exact Mass: 843.26
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C42H43Cl2N7O8/c1-56-35-21-32(29(43)19-30(35)44)47-40-25(22-45)23-46-31-20-37(36(57-2)18-27(31)40)59-17-5-11-49-12-14-50(15-13-49)39(53)8-4-16-58-34-7-3-6-26-28(34)24-51(42(26)55)33-9-10-38(52)48-41(33)54/h3,6-7,18-21,23,33H,4-5,8-17,24H2,1-2H3,(H,46,47)(H,48,52,54)
• InChIKey: HIIHSLUYBCFIOK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 175.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.75
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 153339731) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCOc5cccc6c5CN(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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is HIIHSLUYBCFIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43Cl2N7O8/c1-56-35-21-32(29(43)19-30(35)44)47-40-25(22-45)23-46-31-20-37(36(57-2)18-27(31)40)59-17-5-11-49-12-14-50(15-13-49)39(53)8-4-16-58-34-7-3-6-26-28(34)24-51(42(26)55)33-9-10-38(52)48-41(33)54/h3,6-7,18-21,23,33H,4-5,8-17,24H2,1-2H3,(H,46,47)(H,48,52,54).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 844.75 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 153339731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).