1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C52H50FN9O7 — CID 172510023

About 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510023) has the molecular formula C52H50FN9O7 and a molecular weight of 932.03 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510023
• Molecular Formula: C52H50FN9O7
• Molecular Weight: 932.03 g/mol
• Exact Mass: 931.38
• IUPAC Name: 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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(Cc2cnc(CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)CC1
• InChI: InChI=1S/C52H50FN9O7/c1-68-46-26-39-42(55-22-16-45(39)69-37-11-9-34(10-12-37)59-51(67)52(19-20-52)50(66)58-33-7-5-32(53)6-8-33)27-44(46)61-23-17-31(18-24-61)25-36-29-56-35(28-57-36)15-21-54-41-4-2-3-38-40(41)30-62(49(38)65)43-13-14-47(63)60-48(43)64/h2-12,16,22,26-29,31,43,54H,13-15,17-21,23-25,30H2,1H3,(H,58,66)(H,59,67)(H,60,63,64)
• InChIKey: DGGBRLIVKFBYTC-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 197.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.03
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510023) is 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-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(Cc2cnc(CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is DGGBRLIVKFBYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50FN9O7/c1-68-46-26-39-42(55-22-16-45(39)69-37-11-9-34(10-12-37)59-51(67)52(19-20-52)50(66)58-33-7-5-32(53)6-8-33)27-44(46)61-23-17-31(18-24-61)25-36-29-56-35(28-57-36)15-21-54-41-4-2-3-38-40(41)30-62(49(38)65)43-13-14-47(63)60-48(43)64/h2-12,16,22,26-29,31,43,54H,13-15,17-21,23-25,30H2,1H3,(H,58,66)(H,59,67)(H,60,63,64).

What are the key properties of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 932.03 g/mol, XLogP of 7.20, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).