[2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate

C53H65F3N6O8 — CID 171063889

About [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate

[2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate (PubChem CID 171063889) has the molecular formula C53H65F3N6O8 and a molecular weight of 971.13 g/mol. Its IUPAC name is [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate.

Molecular Properties

• Compound Name: [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate
• PubChem CID: 171063889
• Molecular Formula: C53H65F3N6O8
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.48
• IUPAC Name: [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C53H65F3N6O8/c1-4-7-9-11-13-16-44(63)66-31-39(32-67-45(64)17-14-12-10-8-5-2)70-52(65)69-38-24-34-18-21-43(55)40(6-3)46(34)41(25-38)48-47(56)49-42(27-57-48)50(61-29-36-19-20-37(30-61)58-36)60-51(59-49)68-33-53-22-15-23-62(53)28-35(54)26-53/h3,18,21,24-25,27,35-37,39,58H,4-5,7-17,19-20,22-23,26,28-33H2,1-2H3/t35-,36?,37?,53+/m1/s1
• InChIKey: DMAHEAJMQZMWCT-DNFDVARVSA-N
• XLogP: 9.69
• TPSA: 154.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate?

The IUPAC name of [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate (CID 171063889) is [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate.

What is the SMILES notation for [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate?

The canonical SMILES for [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate is C#Cc1c(F)ccc2cc(OC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate?

The InChIKey is DMAHEAJMQZMWCT-DNFDVARVSA-N. The full InChI is InChI=1S/C53H65F3N6O8/c1-4-7-9-11-13-16-44(63)66-31-39(32-67-45(64)17-14-12-10-8-5-2)70-52(65)69-38-24-34-18-21-43(55)40(6-3)46(34)41(25-38)48-47(56)49-42(27-57-48)50(61-29-36-19-20-37(30-61)58-36)60-51(59-49)68-33-53-22-15-23-62(53)28-35(54)26-53/h3,18,21,24-25,27,35-37,39,58H,4-5,7-17,19-20,22-23,26,28-33H2,1-2H3/t35-,36?,37?,53+/m1/s1.

What are the key properties of [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate?

[2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate has a molecular weight of 971.13 g/mol, XLogP of 9.69, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]oxycarbonyloxy-3-octanoyloxypropyl] octanoate is sourced from PubChem (CID 171063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).