1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C64H77FN8O9 — CID 172509758

About 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509758) has the molecular formula C64H77FN8O9 and a molecular weight of 1121.36 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509758
• Molecular Formula: C64H77FN8O9
• Molecular Weight: 1121.36 g/mol
• Exact Mass: 1120.58
• IUPAC Name: 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: C=C1c2cccc(OCCCOCCCC3CCN(C4CCN(CCOC5CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC)CC5)CC4)CC3)c2CN1[C@H]1CCC(=O)NC1=O
• InChI: InChI=1S/C64H77FN8O9/c1-43-51-7-3-8-57(53(51)42-73(43)55-17-18-60(74)69-61(55)75)81-38-5-37-79-36-4-6-44-20-31-71(32-21-44)48-22-29-70(30-23-48)35-39-80-49-24-33-72(34-25-49)56-41-54-52(40-59(56)78-2)58(19-28-66-54)82-50-15-13-47(14-16-50)68-63(77)64(26-27-64)62(76)67-46-11-9-45(65)10-12-46/h3,7-16,19,28,40-41,44,48-49,55H,1,4-6,17-18,20-27,29-39,42H2,2H3,(H,67,76)(H,68,77)(H,69,74,75)/t55-/m0/s1
• InChIKey: ULDPAFZPULJJGB-GNFJTHHVSA-N
• XLogP: 9.55
• TPSA: 176.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.36
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509758) is 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C=C1c2cccc(OCCCOCCCC3CCN(C4CCN(CCOC5CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6OC)CC5)CC4)CC3)c2CN1[C@H]1CCC(=O)NC1=O.

What is the InChIKey of 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is ULDPAFZPULJJGB-GNFJTHHVSA-N. The full InChI is InChI=1S/C64H77FN8O9/c1-43-51-7-3-8-57(53(51)42-73(43)55-17-18-60(74)69-61(55)75)81-38-5-37-79-36-4-6-44-20-31-71(32-21-44)48-22-29-70(30-23-48)35-39-80-49-24-33-72(34-25-49)56-41-54-52(40-59(56)78-2)58(19-28-66-54)82-50-15-13-47(14-16-50)68-63(77)64(26-27-64)62(76)67-46-11-9-45(65)10-12-46/h3,7-16,19,28,40-41,44,48-49,55H,1,4-6,17-18,20-27,29-39,42H2,2H3,(H,67,76)(H,68,77)(H,69,74,75)/t55-/m0/s1.

What are the key properties of 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1121.36 g/mol, XLogP of 9.55, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[2-[4-[4-[3-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylidene-3H-isoindol-4-yl]oxy]propoxy]propyl]piperidin-1-yl]piperidin-1-yl]ethoxy]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).