3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C58H64F2N10O6 — CID 176740037

About 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176740037) has the molecular formula C58H64F2N10O6 and a molecular weight of 1035.21 g/mol. Its IUPAC name is 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176740037
• Molecular Formula: C58H64F2N10O6
• Molecular Weight: 1035.21 g/mol
• Exact Mass: 1034.50
• IUPAC Name: 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC5CCN(CC(=O)N6CCC7(CC6)CC(N6CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H64F2N10O6/c1-4-39-43(59)13-12-36-8-5-10-41(48(36)39)50-49(60)51-42(32-61-50)53(69-23-7-20-57(2,75)34-69)64-55(63-51)76-38-18-24-66(25-19-38)33-47(72)68-28-21-58(22-29-68)30-37(31-58)67-26-16-35(17-27-67)40-9-6-11-44-52(40)65(3)56(74)70(44)45-14-15-46(71)62-54(45)73/h1,5-6,8-13,32,35,37-38,45,75H,7,14-31,33-34H2,2-3H3,(H,62,71,73)/t45?,57-/m1/s1
• InChIKey: HFBMNIWQJQULMM-RHWBGKRPSA-N
• XLogP: 6.58
• TPSA: 171.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.21
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
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-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176740037) is 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC5CCN(CC(=O)N6CCC7(CC6)CC(N6CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is HFBMNIWQJQULMM-RHWBGKRPSA-N. The full InChI is InChI=1S/C58H64F2N10O6/c1-4-39-43(59)13-12-36-8-5-10-41(48(36)39)50-49(60)51-42(32-61-50)53(69-23-7-20-57(2,75)34-69)64-55(63-51)76-38-18-24-66(25-19-38)33-47(72)68-28-21-58(22-29-68)30-37(31-58)67-26-16-35(17-27-67)40-9-6-11-44-52(40)65(3)56(74)70(44)45-14-15-46(71)62-54(45)73/h1,5-6,8-13,32,35,37-38,45,75H,7,14-31,33-34H2,2-3H3,(H,62,71,73)/t45?,57-/m1/s1.

What are the key properties of 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1035.21 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[7-[2-[4-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxypiperidin-1-yl]acetyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176740037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).