4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide

C42H44N6O8 — CID 159085325

About 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide

4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide (PubChem CID 159085325) has the molecular formula C42H44N6O8 and a molecular weight of 760.85 g/mol. Its IUPAC name is 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide
• PubChem CID: 159085325
• Molecular Formula: C42H44N6O8
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.32
• IUPAC Name: 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide
• SMILES: NC(=O)c1cnc2ccc(CC(=O)CCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccccc1
• InChI: InChI=1S/C42H44N6O8/c43-39(52)31-24-45-32-18-17-26(23-30(32)38(31)46-27-12-7-6-8-13-27)22-28(49)14-9-4-2-1-3-5-10-21-44-36(51)25-56-34-16-11-15-29-37(34)42(55)48(41(29)54)33-19-20-35(50)47-40(33)53/h6-8,11-13,15-18,23-24,33H,1-5,9-10,14,19-22,25H2,(H2,43,52)(H,44,51)(H,45,46)(H,47,50,53)
• InChIKey: SXCRQABGXSPASZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 206.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide (CID 159085325) is 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide?

The canonical SMILES for 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide is NC(=O)c1cnc2ccc(CC(=O)CCCCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide?

The InChIKey is SXCRQABGXSPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O8/c43-39(52)31-24-45-32-18-17-26(23-30(32)38(31)46-27-12-7-6-8-13-27)22-28(49)14-9-4-2-1-3-5-10-21-44-36(51)25-56-34-16-11-15-29-37(34)42(55)48(41(29)54)33-19-20-35(50)47-40(33)53/h6-8,11-13,15-18,23-24,33H,1-5,9-10,14,19-22,25H2,(H2,43,52)(H,44,51)(H,45,46)(H,47,50,53).

What are the key properties of 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide?

4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide has a molecular weight of 760.85 g/mol, XLogP of 4.91, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide is sourced from PubChem (CID 159085325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).