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

C43H43Cl2N7O8S — CID 153351711

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 153351711) has the molecular formula C43H43Cl2N7O8S and a molecular weight of 888.83 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 153351711
• Molecular Formula: C43H43Cl2N7O8S
• Molecular Weight: 888.83 g/mol
• Exact Mass: 887.23
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCCSc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C43H43Cl2N7O8S/c1-58-33-22-31(28(44)20-29(33)45)48-40-25(23-46)24-47-30-21-35(34(59-2)19-27(30)40)60-17-6-12-50-13-15-51(16-14-50)38(54)9-3-4-18-61-36-8-5-7-26-39(36)43(57)52(42(26)56)32-10-11-37(53)49-41(32)55/h5,7-8,19-22,24,32H,3-4,6,9-18H2,1-2H3,(H,47,48)(H,49,53,55)
• InChIKey: PXCZTGZKSCWRPG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 183.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.83
LogP ≤ 5	6.45
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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 153351711) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

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

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C(=O)CCCCSc5cccc6c5C(=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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is PXCZTGZKSCWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43Cl2N7O8S/c1-58-33-22-31(28(44)20-29(33)45)48-40-25(23-46)24-47-30-21-35(34(59-2)19-27(30)40)60-17-6-12-50-13-15-51(16-14-50)38(54)9-3-4-18-61-36-8-5-7-26-39(36)43(57)52(42(26)56)32-10-11-37(53)49-41(32)55/h5,7-8,19-22,24,32H,3-4,6,9-18H2,1-2H3,(H,47,48)(H,49,53,55).

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 888.83 g/mol, XLogP of 6.45, 16 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-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpentanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 153351711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).