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

C53H58ClFN8O12 — CID 162472284

About 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 162472284) has the molecular formula C53H58ClFN8O12 and a molecular weight of 1053.54 g/mol. Its IUPAC name is 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
• PubChem CID: 162472284
• Molecular Formula: C53H58ClFN8O12
• Molecular Weight: 1053.54 g/mol
• Exact Mass: 1052.38
• IUPAC Name: 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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/CCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C53H58ClFN8O12/c1-60(2)44(66)14-15-56-53-58-48-40(32-41(54)46(47(48)55)38-30-34(64)29-33-7-3-4-8-36(33)38)49(59-53)62-18-16-61(17-19-62)45(67)9-5-6-20-71-21-22-72-23-24-73-25-26-74-27-28-75-35-10-11-37-39(31-35)52(70)63(51(37)69)42-12-13-43(65)57-50(42)68/h3-5,7-11,29-32,42,64H,6,12-28H2,1-2H3,(H,56,58,59)(H,57,65,68)/b9-5+
• InChIKey: ZHDCVGSBHBSICS-WEVVVXLNSA-N
• XLogP: 4.98
• TPSA: 231.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.54
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
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 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 162472284) is 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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/CCOCCOCCOCCOCCOc3ccc4c(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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?

The InChIKey is ZHDCVGSBHBSICS-WEVVVXLNSA-N. The full InChI is InChI=1S/C53H58ClFN8O12/c1-60(2)44(66)14-15-56-53-58-48-40(32-41(54)46(47(48)55)38-30-34(64)29-33-7-3-4-8-36(33)38)49(59-53)62-18-16-61(17-19-62)45(67)9-5-6-20-71-21-22-72-23-24-73-25-26-74-27-28-75-35-10-11-37-39(31-35)52(70)63(51(37)69)42-12-13-43(65)57-50(42)68/h3-5,7-11,29-32,42,64H,6,12-28H2,1-2H3,(H,56,58,59)(H,57,65,68)/b9-5+.

What are the key properties of 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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 1053.54 g/mol, XLogP of 4.98, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-4-[4-[(E)-5-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]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 162472284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).