hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C67H94F2N6O7 — CID 170198664

About hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170198664) has the molecular formula C67H94F2N6O7 and a molecular weight of 1133.52 g/mol. Its IUPAC name is hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170198664
• Molecular Formula: C67H94F2N6O7
• Molecular Weight: 1133.52 g/mol
• Exact Mass: 1132.72
• IUPAC Name: hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)CCCCCCCCCCCCCCC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OCOC(=O)CCCCCCCCCCCCCCC)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C67H94F2N6O7/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-58(76)80-49-81-66(78)75-51-36-37-52(75)47-73(46-51)64-56-45-70-62(61(69)63(56)71-65(72-64)79-48-67-39-31-41-74(67)42-32-40-67)55-44-53(43-50-35-38-57(68)54(6-3)60(50)55)82-59(77)34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,35,38,43-45,51-52H,4-5,7-34,36-37,39-42,46-49H2,1-2H3
• InChIKey: XTADERFHMXTTFG-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 136.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.52
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170198664) is hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(OC(=O)CCCCCCCCCCCCCCC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OCOC(=O)CCCCCCCCCCCCCCC)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XTADERFHMXTTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H94F2N6O7/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-33-58(76)80-49-81-66(78)75-51-36-37-52(75)47-73(46-51)64-56-45-70-62(61(69)63(56)71-65(72-64)79-48-67-39-31-41-74(67)42-32-40-67)55-44-53(43-50-35-38-57(68)54(6-3)60(50)55)82-59(77)34-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,35,38,43-45,51-52H,4-5,7-34,36-37,39-42,46-49H2,1-2H3.

What are the key properties of hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1133.52 g/mol, XLogP of 16.27, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecanoyloxymethyl 3-[7-(8-ethynyl-7-fluoro-3-hexadecanoyloxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170198664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).