[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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate

C41H45F3N6O7 — CID 171063844

About [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate

[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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate (PubChem CID 171063844) has the molecular formula C41H45F3N6O7 and a molecular weight of 790.84 g/mol. Its IUPAC name is [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
• PubChem CID: 171063844
• Molecular Formula: C41H45F3N6O7
• Molecular Weight: 790.84 g/mol
• Exact Mass: 790.33
• IUPAC Name: [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)OCCOCCOCCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C41H45F3N6O7/c1-3-30-33(43)8-5-25-17-29(57-40(51)55-16-15-54-14-13-53-12-11-52-2)18-31(34(25)30)36-35(44)37-32(20-45-36)38(49-22-27-6-7-28(23-49)46-27)48-39(47-37)56-24-41-9-4-10-50(41)21-26(42)19-41/h1,5,8,17-18,20,26-28,46H,4,6-7,9-16,19,21-24H2,2H3/t26-,27?,28?,41+/m1/s1
• InChIKey: KCCRHOXOKBOMRL-CDCWSJJCSA-N
• XLogP: 5.20
• TPSA: 129.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The IUPAC name of [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate (CID 171063844) is [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate.

What is the SMILES notation for [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The canonical SMILES for [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate is C#Cc1c(F)ccc2cc(OC(=O)OCCOCCOCCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

The InChIKey is KCCRHOXOKBOMRL-CDCWSJJCSA-N. The full InChI is InChI=1S/C41H45F3N6O7/c1-3-30-33(43)8-5-25-17-29(57-40(51)55-16-15-54-14-13-53-12-11-52-2)18-31(34(25)30)36-35(44)37-32(20-45-36)38(49-22-27-6-7-28(23-49)46-27)48-39(47-37)56-24-41-9-4-10-50(41)21-26(42)19-41/h1,5,8,17-18,20,26-28,46H,4,6-7,9-16,19,21-24H2,2H3/t26-,27?,28?,41+/m1/s1.

What are the key properties of [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate?

[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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate has a molecular weight of 790.84 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [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] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate is sourced from PubChem (CID 171063844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).