3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione

C54H58F2N8O4 — CID 169289790

About 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione

3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione (PubChem CID 169289790) has the molecular formula C54H58F2N8O4 and a molecular weight of 921.11 g/mol. Its IUPAC name is 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 169289790
• Molecular Formula: C54H58F2N8O4
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.45
• IUPAC Name: 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(C9CCC(=O)NC9=O)cc8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H58F2N8O4/c1-2-40-44(55)11-7-35-23-39(65)24-42(46(35)40)48-47(56)49-43(27-57-48)50(64-28-36-8-9-37(29-64)58-36)61-52(60-49)68-31-54(15-16-54)30-62-21-17-53(18-22-62)25-38(26-53)63-19-13-33(14-20-63)32-3-5-34(6-4-32)41-10-12-45(66)59-51(41)67/h1,3-7,11,23-24,27,33,36-38,41,58,65H,8-10,12-22,25-26,28-31H2,(H,59,66,67)
• InChIKey: VFUSSZBGTWJJTC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione (CID 169289790) is 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc(C9CCC(=O)NC9=O)cc8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The InChIKey is VFUSSZBGTWJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58F2N8O4/c1-2-40-44(55)11-7-35-23-39(65)24-42(46(35)40)48-47(56)49-43(27-57-48)50(64-28-36-8-9-37(29-64)58-36)61-52(60-49)68-31-54(15-16-54)30-62-21-17-53(18-22-62)25-38(26-53)63-19-13-33(14-20-63)32-3-5-34(6-4-32)41-10-12-45(66)59-51(41)67/h1,3-7,11,23-24,27,33,36-38,41,58,65H,8-10,12-22,25-26,28-31H2,(H,59,66,67).

What are the key properties of 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione has a molecular weight of 921.11 g/mol, XLogP of 7.55, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[7-[[1-[[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]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 169289790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).