1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione

C47H52ClFN8O9 — CID 169103775

About 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione

1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione (PubChem CID 169103775) has the molecular formula C47H52ClFN8O9 and a molecular weight of 927.43 g/mol. Its IUPAC name is 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione.

Molecular Properties

• Compound Name: 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione
• PubChem CID: 169103775
• Molecular Formula: C47H52ClFN8O9
• Molecular Weight: 927.43 g/mol
• Exact Mass: 926.35
• IUPAC Name: 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCOCCC(=O)N2CCC3(CCc4cc5c(cc4O3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)CC1
• InChI: InChI=1S/C47H52ClFN8O9/c1-63-39-27-36-33(43(51-28-50-36)52-30-3-4-35(49)34(48)24-30)26-40(39)65-20-2-12-54-15-17-55(18-16-54)19-22-64-21-8-42(59)56-13-10-47(11-14-56)9-7-29-23-31-32(25-38(29)66-47)46(62)57(45(31)61)37-5-6-41(58)53-44(37)60/h3-4,23-28,37H,2,5-22H2,1H3,(H,50,51,52)(H,53,58,60)
• InChIKey: MNHRTIJGUDWYMN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 185.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione?

The IUPAC name of 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione (CID 169103775) is 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione.

What is the SMILES notation for 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione?

The canonical SMILES for 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(CCOCCC(=O)N2CCC3(CCc4cc5c(cc4O3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)CC1.

What is the InChIKey of 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione?

The InChIKey is MNHRTIJGUDWYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClFN8O9/c1-63-39-27-36-33(43(51-28-50-36)52-30-3-4-35(49)34(48)24-30)26-40(39)65-20-2-12-54-15-17-55(18-16-54)19-22-64-21-8-42(59)56-13-10-47(11-14-56)9-7-29-23-31-32(25-38(29)66-47)46(62)57(45(31)61)37-5-6-41(58)53-44(37)60/h3-4,23-28,37H,2,5-22H2,1H3,(H,50,51,52)(H,53,58,60).

What are the key properties of 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione?

1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione has a molecular weight of 927.43 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethoxy]propanoyl]-7-(2,6-dioxopiperidin-3-yl)spiro[3,4-dihydropyrano[3,2-f]isoindole-2,4'-piperidine]-6,8-dione is sourced from PubChem (CID 169103775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).