3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C49H50ClFN8O10 — CID 162472303

About 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 162472303) has the molecular formula C49H50ClFN8O10 and a molecular weight of 965.44 g/mol. Its IUPAC name is 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• PubChem CID: 162472303
• Molecular Formula: C49H50ClFN8O10
• Molecular Weight: 965.44 g/mol
• Exact Mass: 964.33
• IUPAC Name: 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCNc1nc(N2CCN(C(=O)/C=C/CCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C49H50ClFN8O10/c1-56(2)40(62)14-15-52-49-54-44-36(28-37(50)42(43(44)51)34-26-30(60)25-29-7-3-4-8-32(29)34)45(55-49)58-18-16-57(17-19-58)41(63)9-5-6-20-67-21-22-68-23-24-69-31-10-11-33-35(27-31)48(66)59(47(33)65)38-12-13-39(61)53-46(38)64/h3-5,7-11,25-28,38,60H,6,12-24H2,1-2H3,(H,52,54,55)(H,53,61,64)/b9-5+
• InChIKey: WHDZBVRLKDIBOE-WEVVVXLNSA-N
• XLogP: 4.95
• TPSA: 213.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 162472303) is 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1nc(N2CCN(C(=O)/C=C/CCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is WHDZBVRLKDIBOE-WEVVVXLNSA-N. The full InChI is InChI=1S/C49H50ClFN8O10/c1-56(2)40(62)14-15-52-49-54-44-36(28-37(50)42(43(44)51)34-26-30(60)25-29-7-3-4-8-32(29)34)45(55-49)58-18-16-57(17-19-58)41(63)9-5-6-20-67-21-22-68-23-24-69-31-10-11-33-35(27-31)48(66)59(47(33)65)38-12-13-39(61)53-46(38)64/h3-5,7-11,25-28,38,60H,6,12-24H2,1-2H3,(H,52,54,55)(H,53,61,64)/b9-5+.

What are the key properties of 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 965.44 g/mol, XLogP of 4.95, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 162472303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).