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

C39H36Cl2FN7O7 — CID 168872407

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 168872407) has the molecular formula C39H36Cl2FN7O7 and a molecular weight of 804.66 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 168872407
• Molecular Formula: C39H36Cl2FN7O7
• Molecular Weight: 804.66 g/mol
• Exact Mass: 803.20
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(Cc5ccc6c(c5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C39H36Cl2FN7O7/c1-54-30-17-28(25(40)15-26(30)41)45-36-22(18-43)19-44-27-16-32(31(55-2)14-24(27)36)56-13-3-8-47-9-11-48(12-10-47)20-21-4-5-23-34(35(21)42)39(53)49(38(23)52)29-6-7-33(50)46-37(29)51/h4-5,14-17,19,29H,3,6-13,20H2,1-2H3,(H,44,45)(H,46,50,51)
• InChIKey: FLVHQIGFZAFGJF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 166.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.66
LogP ≤ 5	5.30
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-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 168872407) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.

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

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(Cc5ccc6c(c5F)C(=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-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is FLVHQIGFZAFGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2FN7O7/c1-54-30-17-28(25(40)15-26(30)41)45-36-22(18-43)19-44-27-16-32(31(55-2)14-24(27)36)56-13-3-8-47-9-11-48(12-10-47)20-21-4-5-23-34(35(21)42)39(53)49(38(23)52)29-6-7-33(50)46-37(29)51/h4-5,14-17,19,29H,3,6-13,20H2,1-2H3,(H,44,45)(H,46,50,51).

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

4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 804.66 g/mol, XLogP of 5.30, 12 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-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 168872407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).