tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C52H69F3N6O5Si — CID 171063701

About tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171063701) has the molecular formula C52H69F3N6O5Si and a molecular weight of 943.24 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171063701
• Molecular Formula: C52H69F3N6O5Si
• Molecular Weight: 943.24 g/mol
• Exact Mass: 942.51
• IUPAC Name: tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCCC[Si](C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(CCCC)CCCC
• InChI: InChI=1S/C52H69F3N6O5Si/c1-8-11-22-67(23-12-9-2,24-13-10-3)25-19-40-43(54)18-15-35-26-39(65-34-63-7)27-41(44(35)40)46-45(55)47-42(29-56-46)48(58-49(57-47)64-33-52-20-14-21-60(52)30-36(53)28-52)59-31-37-16-17-38(32-59)61(37)50(62)66-51(4,5)6/h15,18,26-27,29,36-38H,8-14,16-17,20-24,28,30-34H2,1-7H3/t36-,37-,38+,52+/m1/s1
• InChIKey: XFWKWFFCXDHFHO-YCGDEQEOSA-N
• XLogP: 11.39
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.24
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171063701) is tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCCC[Si](C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(CCCC)CCCC.

What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XFWKWFFCXDHFHO-YCGDEQEOSA-N. The full InChI is InChI=1S/C52H69F3N6O5Si/c1-8-11-22-67(23-12-9-2,24-13-10-3)25-19-40-43(54)18-15-35-26-39(65-34-63-7)27-41(44(35)40)46-45(55)47-42(29-56-46)48(58-49(57-47)64-33-52-20-14-21-60(52)30-36(53)28-52)59-31-37-16-17-38(32-59)61(37)50(62)66-51(4,5)6/h15,18,26-27,29,36-38H,8-14,16-17,20-24,28,30-34H2,1-7H3/t36-,37-,38+,52+/m1/s1.

What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 943.24 g/mol, XLogP of 11.39, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-(2-tributylsilylethynyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171063701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).