3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C53H56F2N8O5 — CID 176739917

About 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176739917) has the molecular formula C53H56F2N8O5 and a molecular weight of 923.08 g/mol. Its IUPAC name is 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176739917
• Molecular Formula: C53H56F2N8O5
• Molecular Weight: 923.08 g/mol
• Exact Mass: 922.43
• IUPAC Name: 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H56F2N8O5/c1-4-34-38(54)13-12-33-8-5-10-36(42(33)34)44-43(55)45-37(28-56-44)47(62-25-7-18-51(2,67)29-62)59-49(58-45)68-31-53(21-22-53)30-61-26-23-52(24-27-61)19-16-32(17-20-52)35-9-6-11-39-46(35)60(3)50(66)63(39)40-14-15-41(64)57-48(40)65/h1,5-6,8-13,28,32,40,67H,7,14-27,29-31H2,2-3H3,(H,57,64,65)/t40?,51-/m1/s1
• InChIKey: GDRFFFWUXFPPKN-QOCNFDRVSA-N
• XLogP: 7.69
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.08
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
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-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176739917) is 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CCC(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is GDRFFFWUXFPPKN-QOCNFDRVSA-N. The full InChI is InChI=1S/C53H56F2N8O5/c1-4-34-38(54)13-12-33-8-5-10-36(42(33)34)44-43(55)45-37(28-56-44)47(62-25-7-18-51(2,67)29-62)59-49(58-45)68-31-53(21-22-53)30-61-26-23-52(24-27-61)19-16-32(17-20-52)35-9-6-11-39-46(35)60(3)50(66)63(39)40-14-15-41(64)57-48(40)65/h1,5-6,8-13,28,32,40,67H,7,14-27,29-31H2,2-3H3,(H,57,64,65)/t40?,51-/m1/s1.

What are the key properties of 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 923.08 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176739917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).