3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione

C61H66F2N8O5 — CID 170282851

About 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione

3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione (PubChem CID 170282851) has the molecular formula C61H66F2N8O5 and a molecular weight of 1029.25 g/mol. Its IUPAC name is 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 170282851
• Molecular Formula: C61H66F2N8O5
• Molecular Weight: 1029.25 g/mol
• Exact Mass: 1028.51
• IUPAC Name: 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCC(CC(=O)C6CCC7(CC6)CC(N6CCC(c8ccc9c(c8)C(C)N=C9C8CCC(=O)NC8=O)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C61H66F2N8O5/c1-3-44-50(62)14-7-38-25-42(72)27-48(53(38)44)56-54(63)57-49(30-64-56)58(71-31-39-8-9-40(32-71)66-39)69-60(68-57)76-43-10-4-34(5-11-43)24-51(73)36-16-20-61(21-17-36)28-41(29-61)70-22-18-35(19-23-70)37-6-12-45-47(26-37)33(2)65-55(45)46-13-15-52(74)67-59(46)75/h1,6-7,12,14,25-27,30,33-36,39-41,43,46,66,72H,4-5,8-11,13,15-24,28-29,31-32H2,2H3,(H,67,74,75)
• InChIKey: GPUQIFZIBBBKHF-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 162.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.25
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione (CID 170282851) is 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCC(CC(=O)C6CCC7(CC6)CC(N6CCC(c8ccc9c(c8)C(C)N=C9C8CCC(=O)NC8=O)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione?

The InChIKey is GPUQIFZIBBBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66F2N8O5/c1-3-44-50(62)14-7-38-25-42(72)27-48(53(38)44)56-54(63)57-49(30-64-56)58(71-31-39-8-9-40(32-71)66-39)69-60(68-57)76-43-10-4-34(5-11-43)24-51(73)36-16-20-61(21-17-36)28-41(29-61)70-22-18-35(19-23-70)37-6-12-45-47(26-37)33(2)65-55(45)46-13-15-52(74)67-59(46)75/h1,6-7,12,14,25-27,30,33-36,39-41,43,46,66,72H,4-5,8-11,13,15-24,28-29,31-32H2,2H3,(H,67,74,75).

What are the key properties of 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione?

3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione has a molecular weight of 1029.25 g/mol, XLogP of 9.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[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]oxycyclohexyl]acetyl]spiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-3H-isoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).