4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H52ClFN8O11 — CID 166813933

About 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166813933) has the molecular formula C49H52ClFN8O11 and a molecular weight of 983.45 g/mol. Its IUPAC name is 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166813933
• Molecular Formula: C49H52ClFN8O11
• Molecular Weight: 983.45 g/mol
• Exact Mass: 982.34
• IUPAC Name: 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C[C@H](CN1CCC(OCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)Oc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C49H52ClFN8O11/c1-27(26-56-14-11-30(12-15-56)69-22-21-68-20-13-52-36-8-4-7-32-40(36)46(64)59(45(32)63)37-9-10-38(61)53-44(37)62)70-49-54-42-34(43(55-49)57-16-18-58(19-17-57)47(65)48(66)67)25-35(50)39(41(42)51)33-24-29(60)23-28-5-2-3-6-31(28)33/h2-8,23-25,27,30,37,48,52,60,66-67H,9-22,26H2,1H3,(H,53,61,62)/t27-,37?/m1/s1
• InChIKey: KOKZIPKJJZULJJ-YNJTUNHHSA-N
• XLogP: 3.69
• TPSA: 236.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166813933) is 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C[C@H](CN1CCC(OCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)Oc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

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

The InChIKey is KOKZIPKJJZULJJ-YNJTUNHHSA-N. The full InChI is InChI=1S/C49H52ClFN8O11/c1-27(26-56-14-11-30(12-15-56)69-22-21-68-20-13-52-36-8-4-7-32-40(36)46(64)59(45(32)63)37-9-10-38(61)53-44(37)62)70-49-54-42-34(43(55-49)57-16-18-58(19-17-57)47(65)48(66)67)25-35(50)39(41(42)51)33-24-29(60)23-28-5-2-3-6-31(28)33/h2-8,23-25,27,30,37,48,52,60,66-67H,9-22,26H2,1H3,(H,53,61,62)/t27-,37?/m1/s1.

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

4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 983.45 g/mol, XLogP of 3.69, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[1-[(2R)-2-[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxypropyl]piperidin-4-yl]oxyethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166813933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).