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

C48H55ClFN9O11 — CID 155778007

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide (PubChem CID 155778007) has the molecular formula C48H55ClFN9O11 and a molecular weight of 988.47 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide
• PubChem CID: 155778007
• Molecular Formula: C48H55ClFN9O11
• Molecular Weight: 988.47 g/mol
• Exact Mass: 987.37
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C48H55ClFN9O11/c1-66-40-28-37-33(45(53-29-52-37)55-31-7-8-35(50)34(49)26-31)27-38(40)56-41(60)6-3-15-58-16-11-30(12-17-58)54-43(62)13-18-67-20-22-69-24-25-70-23-21-68-19-14-51-36-5-2-4-32-44(36)48(65)59(47(32)64)39-9-10-42(61)57-46(39)63/h2-8,26-30,39,51H,9-25H2,1H3,(H,54,62)(H,56,60)(H,52,53,55)(H,57,61,63)/b6-3+
• InChIKey: OFAGUBQMQXACRH-ZZXKWVIFSA-N
• XLogP: 4.22
• TPSA: 240.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.47
LogP ≤ 5	4.22
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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide (CID 155778007) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(NC(=O)CCOCCOCCOCCOCCNc2cccc3c2C(=O)N(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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide?

The InChIKey is OFAGUBQMQXACRH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C48H55ClFN9O11/c1-66-40-28-37-33(45(53-29-52-37)55-31-7-8-35(50)34(49)26-31)27-38(40)56-41(60)6-3-15-58-16-11-30(12-17-58)54-43(62)13-18-67-20-22-69-24-25-70-23-21-68-19-14-51-36-5-2-4-32-44(36)48(65)59(47(32)64)39-9-10-42(61)57-46(39)63/h2-8,26-30,39,51H,9-25H2,1H3,(H,54,62)(H,56,60)(H,52,53,55)(H,57,61,63)/b6-3+.

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide has a molecular weight of 988.47 g/mol, XLogP of 4.22, 25 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-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155778007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).