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

C41H42N8O8 — CID 156535579

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

4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide (PubChem CID 156535579) has the molecular formula C41H42N8O8 and a molecular weight of 774.84 g/mol. Its IUPAC name is 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide
• PubChem CID: 156535579
• Molecular Formula: C41H42N8O8
• Molecular Weight: 774.84 g/mol
• Exact Mass: 774.31
• IUPAC Name: 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide
• SMILES: NC(=O)c1cnc2ccc(C3CCN(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2c1Nc1ccccc1
• InChI: InChI=1S/C41H42N8O8/c42-37(52)29-22-45-30-12-11-25(21-28(30)36(29)46-26-7-2-1-3-8-26)24-15-19-48(20-16-24)41(56)44-18-5-4-17-43-34(51)23-57-32-10-6-9-27-35(32)40(55)49(39(27)54)31-13-14-33(50)47-38(31)53/h1-3,6-12,21-22,24,31H,4-5,13-20,23H2,(H2,42,52)(H,43,51)(H,44,56)(H,45,46)(H,47,50,53)
• InChIKey: YMJJRHXYRGJPQX-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 222.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.84
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
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-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide?

The IUPAC name of 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide (CID 156535579) is 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide.

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

The canonical SMILES for 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide is NC(=O)c1cnc2ccc(C3CCN(C(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2c1Nc1ccccc1.

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

The InChIKey is YMJJRHXYRGJPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O8/c42-37(52)29-22-45-30-12-11-25(21-28(30)36(29)46-26-7-2-1-3-8-26)24-15-19-48(20-16-24)41(56)44-18-5-4-17-43-34(51)23-57-32-10-6-9-27-35(32)40(55)49(39(27)54)31-13-14-33(50)47-38(31)53/h1-3,6-12,21-22,24,31H,4-5,13-20,23H2,(H2,42,52)(H,43,51)(H,44,56)(H,45,46)(H,47,50,53).

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

4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide has a molecular weight of 774.84 g/mol, XLogP of 3.34, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylcarbamoyl]piperidin-4-yl]quinoline-3-carboxamide is sourced from PubChem (CID 156535579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).