[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

C60H67F2N11O6 — CID 170572471

About [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 170572471) has the molecular formula C60H67F2N11O6 and a molecular weight of 1076.26 g/mol. Its IUPAC name is [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 170572471
• Molecular Formula: C60H67F2N11O6
• Molecular Weight: 1076.26 g/mol
• Exact Mass: 1075.52
• IUPAC Name: [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(CC7CCN(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C60H67F2N11O6/c1-4-42-45(61)15-12-38-8-5-9-43(50(38)42)52-51(62)53-44(31-63-52)55(71-32-39-13-14-40(33-71)67(39)2)66-57(65-53)79-35-60-23-7-25-72(60)41(18-24-60)34-78-59(77)70-28-21-37(22-29-70)30-36-19-26-69(27-20-36)46-10-6-11-47-54(46)68(3)58(76)73(47)48-16-17-49(74)64-56(48)75/h1,5-6,8-12,15,31,36-37,39-41,48H,7,13-14,16-30,32-35H2,2-3H3,(H,64,74,75)/t39?,40?,41-,48?,60-/m0/s1
• InChIKey: BZQZQHXJERWTCU-DSCQESEZSA-N
• XLogP: 7.55
• TPSA: 163.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.26
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate (CID 170572471) is [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(CC7CCN(c8cccc9c8n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

The InChIKey is BZQZQHXJERWTCU-DSCQESEZSA-N. The full InChI is InChI=1S/C60H67F2N11O6/c1-4-42-45(61)15-12-38-8-5-9-43(50(38)42)52-51(62)53-44(31-63-52)55(71-32-39-13-14-40(33-71)67(39)2)66-57(65-53)79-35-60-23-7-25-72(60)41(18-24-60)34-78-59(77)70-28-21-37(22-29-70)30-36-19-26-69(27-20-36)46-10-6-11-47-54(46)68(3)58(76)73(47)48-16-17-49(74)64-56(48)75/h1,5-6,8-12,15,31,36-37,39-41,48H,7,13-14,16-30,32-35H2,2-3H3,(H,64,74,75)/t39?,40?,41-,48?,60-/m0/s1.

What are the key properties of [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1076.26 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).