tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

C70H88Cl2FN9O17 — CID 171765935

About tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 171765935) has the molecular formula C70H88Cl2FN9O17 and a molecular weight of 1417.42 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 171765935
• Molecular Formula: C70H88Cl2FN9O17
• Molecular Weight: 1417.42 g/mol
• Exact Mass: 1415.57
• IUPAC Name: tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCc3cc(Cl)cc(NC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C70H88Cl2FN9O17/c1-70(2,3)99-69(88)81-16-14-80(15-17-81)64-57-44-58(72)61(56-43-53(83)41-49-6-4-5-7-54(49)56)62(73)63(57)78-67(79-64)74-13-19-90-21-23-92-25-27-94-29-31-96-33-35-98-37-36-97-34-32-95-30-28-93-26-24-91-22-20-89-18-12-47-39-51(71)42-52(40-47)76-68(87)75-45-48-8-9-55-50(38-48)46-82(66(55)86)59-10-11-60(84)77-65(59)85/h4-9,38-44,59,83H,10-37,45-46H2,1-3H3,(H,74,78,79)(H2,75,76,87)(H,77,84,85)
• InChIKey: SLBRZTAFLCIHAO-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 290.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.42
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate (CID 171765935) is tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCc3cc(Cl)cc(NC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

The InChIKey is SLBRZTAFLCIHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H88Cl2FN9O17/c1-70(2,3)99-69(88)81-16-14-80(15-17-81)64-57-44-58(72)61(56-43-53(83)41-49-6-4-5-7-54(49)56)62(73)63(57)78-67(79-64)74-13-19-90-21-23-92-25-27-94-29-31-96-33-35-98-37-36-97-34-32-95-30-28-93-26-24-91-22-20-89-18-12-47-39-51(71)42-52(40-47)76-68(87)75-45-48-8-9-55-50(38-48)46-82(66(55)86)59-10-11-60(84)77-65(59)85/h4-9,38-44,59,83H,10-37,45-46H2,1-3H3,(H,74,78,79)(H2,75,76,87)(H,77,84,85).

What are the key properties of tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 1417.42 g/mol, XLogP of 8.56, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171765935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).