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

C42H41Cl2N7O9 — CID 153339653

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 153339653) has the molecular formula C42H41Cl2N7O9 and a molecular weight of 858.74 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 153339653
• Molecular Formula: C42H41Cl2N7O9
• Molecular Weight: 858.74 g/mol
• Exact Mass: 857.23
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C42H41Cl2N7O9/c1-57-33-21-30(27(43)19-28(33)44)47-39-24(22-45)23-46-29-20-35(34(58-2)18-26(29)39)60-17-5-11-49-12-14-50(15-13-49)37(53)8-4-16-59-32-7-3-6-25-38(32)42(56)51(41(25)55)31-9-10-36(52)48-40(31)54/h3,6-7,18-21,23,31H,4-5,8-17H2,1-2H3,(H,46,47)(H,48,52,54)
• InChIKey: MOFNMLVWICOYJA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 192.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 153339653) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCOc5cccc6c5C(=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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is MOFNMLVWICOYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41Cl2N7O9/c1-57-33-21-30(27(43)19-28(33)44)47-39-24(22-45)23-46-29-20-35(34(58-2)18-26(29)39)60-17-5-11-49-12-14-50(15-13-49)37(53)8-4-16-59-32-7-3-6-25-38(32)42(56)51(41(25)55)31-9-10-36(52)48-40(31)54/h3,6-7,18-21,23,31H,4-5,8-17H2,1-2H3,(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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 858.74 g/mol, XLogP of 5.35, 15 rotatable bonds, 2 hydrogen bond donors, and 13 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)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 153339653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).