1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C53H57FN8O7 — CID 172510401

About 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510401) has the molecular formula C53H57FN8O7 and a molecular weight of 937.09 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510401
• Molecular Formula: C53H57FN8O7
• Molecular Weight: 937.09 g/mol
• Exact Mass: 936.43
• IUPAC Name: 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CC2CCN(CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C53H57FN8O7/c1-68-47-30-40-43(55-22-15-46(40)69-38-11-9-37(10-12-38)58-52(67)53(20-21-53)51(66)57-36-7-5-35(54)6-8-36)31-45(47)61-26-18-34(19-27-61)29-33-16-24-60(25-17-33)28-23-56-42-4-2-3-39-41(42)32-62(50(39)65)44-13-14-48(63)59-49(44)64/h2-12,15,22,30-31,33-34,44,56H,13-14,16-21,23-29,32H2,1H3,(H,57,66)(H,58,67)(H,59,63,64)
• InChIKey: OMEAQXZJBMSMFY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.09
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510401) is 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]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-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(CC2CCN(CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is OMEAQXZJBMSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57FN8O7/c1-68-47-30-40-43(55-22-15-46(40)69-38-11-9-37(10-12-38)58-52(67)53(20-21-53)51(66)57-36-7-5-35(54)6-8-36)31-45(47)61-26-18-34(19-27-61)29-33-16-24-60(25-17-33)28-23-56-42-4-2-3-39-41(42)32-62(50(39)65)44-13-14-48(63)59-49(44)64/h2-12,15,22,30-31,33-34,44,56H,13-14,16-21,23-29,32H2,1H3,(H,57,66)(H,58,67)(H,59,63,64).

What are the key properties of 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 937.09 g/mol, XLogP of 7.72, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).