(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide

C49H59ClFN9O11 — CID 155777978

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide (PubChem CID 155777978) has the molecular formula C49H59ClFN9O11 and a molecular weight of 1004.51 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide
• PubChem CID: 155777978
• Molecular Formula: C49H59ClFN9O11
• Molecular Weight: 1004.51 g/mol
• Exact Mass: 1003.40
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)COCCOCCOCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C49H59ClFN9O11/c1-66-43-28-40-35(47(54-31-53-40)56-33-7-8-38(51)37(50)26-33)27-41(43)57-44(61)6-3-14-59-15-11-32(12-16-59)55-46(63)30-71-25-24-70-23-22-69-21-20-68-19-18-67-17-13-52-39-5-2-4-34-36(39)29-60(49(34)65)42-9-10-45(62)58-48(42)64/h2-8,26-28,31-32,42,52H,9-25,29-30H2,1H3,(H,55,63)(H,57,61)(H,53,54,56)(H,58,62,64)/b6-3+
• InChIKey: XRKMTLRGSCPEGO-ZZXKWVIFSA-N
• XLogP: 4.21
• TPSA: 233.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide (CID 155777978) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)COCCOCCOCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide?

The InChIKey is XRKMTLRGSCPEGO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C49H59ClFN9O11/c1-66-43-28-40-35(47(54-31-53-40)56-33-7-8-38(51)37(50)26-33)27-41(43)57-44(61)6-3-14-59-15-11-32(12-16-59)55-46(63)30-71-25-24-70-23-22-69-21-20-68-19-18-67-17-13-52-39-5-2-4-34-36(39)29-60(49(34)65)42-9-10-45(62)58-48(42)64/h2-8,26-28,31-32,42,52H,9-25,29-30H2,1H3,(H,55,63)(H,57,61)(H,53,54,56)(H,58,62,64)/b6-3+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide has a molecular weight of 1004.51 g/mol, XLogP of 4.21, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).