3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione

C61H70F2N8O5 — CID 170276653

About 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170276653) has the molecular formula C61H70F2N8O5 and a molecular weight of 1033.28 g/mol. Its IUPAC name is 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170276653
• Molecular Formula: C61H70F2N8O5
• Molecular Weight: 1033.28 g/mol
• Exact Mass: 1032.54
• IUPAC Name: 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCCC(CCCCCCCCCCC(=O)C6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)nc4c3F)c12
• InChI: InChI=1S/C61H70F2N8O5/c1-3-45-50(62)27-22-40-30-43(72)32-48(54(40)45)57-55(63)58-49(33-64-57)59(71-34-41-23-24-42(35-71)65-41)68-61(67-58)76-44-15-12-14-36(29-44)13-10-8-6-4-5-7-9-11-16-52(73)38-19-17-37(18-20-38)39-21-25-46-51(31-39)70(2)69-56(46)47-26-28-53(74)66-60(47)75/h1,21-22,25,27,30-33,36-38,41-42,44,47,65,72H,4-20,23-24,26,28-29,34-35H2,2H3,(H,66,74,75)
• InChIKey: TVNAWGJJXZUITB-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.28
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170276653) is 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCCC(CCCCCCCCCCC(=O)C6CCC(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)C5)nc4c3F)c12.

What is the InChIKey of 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is TVNAWGJJXZUITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70F2N8O5/c1-3-45-50(62)27-22-40-30-43(72)32-48(54(40)45)57-55(63)58-49(33-64-57)59(71-34-41-23-24-42(35-71)65-41)68-61(67-58)76-44-15-12-14-36(29-44)13-10-8-6-4-5-7-9-11-16-52(73)38-19-17-37(18-20-38)39-21-25-46-51(31-39)70(2)69-56(46)47-26-28-53(74)66-60(47)75/h1,21-22,25,27,30-33,36-38,41-42,44,47,65,72H,4-20,23-24,26,28-29,34-35H2,2H3,(H,66,74,75).

What are the key properties of 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 1033.28 g/mol, XLogP of 11.54, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[11-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxycyclohexyl]undecanoyl]cyclohexyl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170276653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).