5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C56H63ClFN7O13 — CID 162472256

About 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162472256) has the molecular formula C56H63ClFN7O13 and a molecular weight of 1096.61 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 162472256
• Molecular Formula: C56H63ClFN7O13
• Molecular Weight: 1096.61 g/mol
• Exact Mass: 1095.42
• IUPAC Name: 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C56H63ClFN7O13/c1-3-48(68)63-16-18-64(19-17-63)52-44-33-45(57)49(42-31-37(66)30-36-6-4-5-7-40(36)42)50(58)51(44)60-56(61-52)78-35(2)34-62-14-12-38(13-15-62)76-28-26-74-24-22-72-20-21-73-23-25-75-27-29-77-39-8-9-41-43(32-39)55(71)65(54(41)70)46-10-11-47(67)59-53(46)69/h3-9,30-33,35,38,46,66H,1,10-29,34H2,2H3,(H,59,67,69)/t35-,46?/m1/s1
• InChIKey: UNEMDYRUKXRJOT-FJROTIEWSA-N
• XLogP: 5.58
• TPSA: 220.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162472256) is 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UNEMDYRUKXRJOT-FJROTIEWSA-N. The full InChI is InChI=1S/C56H63ClFN7O13/c1-3-48(68)63-16-18-64(19-17-63)52-44-33-45(57)49(42-31-37(66)30-36-6-4-5-7-40(36)42)50(58)51(44)60-56(61-52)78-35(2)34-62-14-12-38(13-15-62)76-28-26-74-24-22-72-20-21-73-23-25-75-27-29-77-39-8-9-41-43(32-39)55(71)65(54(41)70)46-10-11-47(67)59-53(46)69/h3-9,30-33,35,38,46,66H,1,10-29,34H2,2H3,(H,59,67,69)/t35-,46?/m1/s1.

What are the key properties of 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1096.61 g/mol, XLogP of 5.58, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[1-[(2R)-2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162472256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).