3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C58H63F2N11O5 — CID 169228972

About 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169228972) has the molecular formula C58H63F2N11O5 and a molecular weight of 1032.21 g/mol. Its IUPAC name is 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169228972
• Molecular Formula: C58H63F2N11O5
• Molecular Weight: 1032.21 g/mol
• Exact Mass: 1031.50
• IUPAC Name: 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CC(=O)N6CCC7(CC6)CC(N6CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H63F2N11O5/c1-3-41-46(59)10-5-35-24-39(72)26-44(50(35)41)53-51(60)54-45(29-61-53)55(71-30-36-6-7-37(31-71)62-36)65-57(64-54)76-40-14-18-68(19-15-40)32-49(74)70-22-16-58(17-23-70)27-38(28-58)69-20-12-33(13-21-69)34-4-8-42-47(25-34)67(2)66-52(42)43-9-11-48(73)63-56(43)75/h1,4-5,8,10,24-26,29,33,36-38,40,43,62,72H,6-7,9,11-23,27-28,30-32H2,2H3,(H,63,73,75)
• InChIKey: ZJUNFDOJOLZQMM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 174.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.21
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169228972) is 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CC(=O)N6CCC7(CC6)CC(N6CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is ZJUNFDOJOLZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63F2N11O5/c1-3-41-46(59)10-5-35-24-39(72)26-44(50(35)41)53-51(60)54-45(29-61-53)55(71-30-36-6-7-37(31-71)62-36)65-57(64-54)76-40-14-18-68(19-15-40)32-49(74)70-22-16-58(17-23-70)27-38(28-58)69-20-12-33(13-21-69)34-4-8-42-47(25-34)67(2)66-52(42)43-9-11-48(73)63-56(43)75/h1,4-5,8,10,24-26,29,33,36-38,40,43,62,72H,6-7,9,11-23,27-28,30-32H2,2H3,(H,63,73,75).

What are the key properties of 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 1032.21 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[7-[2-[4-[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]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169228972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).