4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C54H54F2N8O8 — CID 171072437

About 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171072437) has the molecular formula C54H54F2N8O8 and a molecular weight of 981.07 g/mol. Its IUPAC name is 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171072437
• Molecular Formula: C54H54F2N8O8
• Molecular Weight: 981.07 g/mol
• Exact Mass: 980.40
• IUPAC Name: 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COCCOCCOCCc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C54H54F2N8O8/c1-3-37-41(55)13-10-32-6-4-8-38(44(32)37)47-46(56)48-40(25-57-47)49(62-27-34-11-12-35(28-62)58-34)61-53(60-48)72-30-54-18-16-36(63(54)26-31(2)24-54)29-71-23-22-70-21-20-69-19-17-33-7-5-9-39-45(33)52(68)64(51(39)67)42-14-15-43(65)59-50(42)66/h1,4-10,13,25,34-36,42,58H,2,11-12,14-24,26-30H2,(H,59,65,66)
• InChIKey: XINIFIPOVRETSN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 177.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171072437) is 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COCCOCCOCCc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XINIFIPOVRETSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F2N8O8/c1-3-37-41(55)13-10-32-6-4-8-38(44(32)37)47-46(56)48-40(25-57-47)49(62-27-34-11-12-35(28-62)58-34)61-53(60-48)72-30-54-18-16-36(63(54)26-31(2)24-54)29-71-23-22-70-21-20-69-19-17-33-7-5-9-39-45(33)52(68)64(51(39)67)42-14-15-43(65)59-50(42)66/h1,4-10,13,25,34-36,42,58H,2,11-12,14-24,26-30H2,(H,59,65,66).

What are the key properties of 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 981.07 g/mol, XLogP of 5.28, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methoxy]ethoxy]ethoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171072437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).