4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide

C42H36N6O7 — CID 160724312

About 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide

4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide (PubChem CID 160724312) has the molecular formula C42H36N6O7 and a molecular weight of 736.79 g/mol. Its IUPAC name is 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide
• PubChem CID: 160724312
• Molecular Formula: C42H36N6O7
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.26
• IUPAC Name: 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide
• SMILES: NC(=O)c1cnc2cc(-c3ccc(C(=O)CCCNC(=O)CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ccc2c1Nc1ccccc1
• InChI: InChI=1S/C42H36N6O7/c43-39(52)31-23-45-32-22-27(15-17-29(32)38(31)46-28-7-2-1-3-8-28)24-11-13-25(14-12-24)34(49)10-5-21-44-35(50)19-16-26-6-4-9-30-37(26)42(55)48(41(30)54)33-18-20-36(51)47-40(33)53/h1-4,6-9,11-15,17,22-23,33H,5,10,16,18-21H2,(H2,43,52)(H,44,50)(H,45,46)(H,47,51,53)
• InChIKey: RGHUQNYKWDQULG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 197.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide?

The IUPAC name of 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide (CID 160724312) is 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide.

What is the SMILES notation for 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide?

The canonical SMILES for 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide is NC(=O)c1cnc2cc(-c3ccc(C(=O)CCCNC(=O)CCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ccc2c1Nc1ccccc1.

What is the InChIKey of 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide?

The InChIKey is RGHUQNYKWDQULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O7/c43-39(52)31-23-45-32-22-27(15-17-29(32)38(31)46-28-7-2-1-3-8-28)24-11-13-25(14-12-24)34(49)10-5-21-44-35(50)19-16-26-6-4-9-30-37(26)42(55)48(41(30)54)33-18-20-36(51)47-40(33)53/h1-4,6-9,11-15,17,22-23,33H,5,10,16,18-21H2,(H2,43,52)(H,44,50)(H,45,46)(H,47,51,53).

What are the key properties of 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide?

4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 736.79 g/mol, XLogP of 4.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-7-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butanoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 160724312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).