7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide

C52H44N6O8 — CID 158176626

About 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide

7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide (PubChem CID 158176626) has the molecular formula C52H44N6O8 and a molecular weight of 880.96 g/mol. Its IUPAC name is 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide.

Molecular Properties

• Compound Name: 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide
• PubChem CID: 158176626
• Molecular Formula: C52H44N6O8
• Molecular Weight: 880.96 g/mol
• Exact Mass: 880.32
• IUPAC Name: 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide
• SMILES: Cc1cccc(CC(=O)Cc2cccc(Oc3ccc(Nc4c(C#N)cnc5ccc(CC(=O)CCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cc45)cc3)c2)c1
• InChI: InChI=1S/C52H44N6O8/c1-31-7-4-8-32(23-31)25-38(60)26-33-9-5-11-40(27-33)66-39-18-16-36(17-19-39)55-49-35(29-53)30-54-43-20-15-34(28-42(43)49)24-37(59)10-2-3-14-46(61)56-44-13-6-12-41-48(44)52(65)58(51(41)64)45-21-22-47(62)57-50(45)63/h4-9,11-13,15-20,23,27-28,30,45H,2-3,10,14,21-22,24-26H2,1H3,(H,54,55)(H,56,61)(H,57,62,63)
• InChIKey: FYBRPKDBXXJSIE-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 204.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.96
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide?

The IUPAC name of 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide (CID 158176626) is 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide.

What is the SMILES notation for 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide?

The canonical SMILES for 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide is Cc1cccc(CC(=O)Cc2cccc(Oc3ccc(Nc4c(C#N)cnc5ccc(CC(=O)CCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cc45)cc3)c2)c1.

What is the InChIKey of 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide?

The InChIKey is FYBRPKDBXXJSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N6O8/c1-31-7-4-8-32(23-31)25-38(60)26-33-9-5-11-40(27-33)66-39-18-16-36(17-19-39)55-49-35(29-53)30-54-43-20-15-34(28-42(43)49)24-37(59)10-2-3-14-46(61)56-44-13-6-12-41-48(44)52(65)58(51(41)64)45-21-22-47(62)57-50(45)63/h4-9,11-13,15-20,23,27-28,30,45H,2-3,10,14,21-22,24-26H2,1H3,(H,54,55)(H,56,61)(H,57,62,63).

What are the key properties of 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide?

7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide has a molecular weight of 880.96 g/mol, XLogP of 8.02, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-cyano-4-[4-[3-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]anilino]quinolin-6-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-oxoheptanamide is sourced from PubChem (CID 158176626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).