tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C40H46ClFN6O7S — CID 169132112

About tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169132112) has the molecular formula C40H46ClFN6O7S and a molecular weight of 809.36 g/mol. Its IUPAC name is tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169132112
• Molecular Formula: C40H46ClFN6O7S
• Molecular Weight: 809.36 g/mol
• Exact Mass: 808.28
• IUPAC Name: tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(Cl)ccc2cc(OCOCCOC)cc(Oc3nc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12
• InChI: InChI=1S/C40H46ClFN6O7S/c1-6-29-30(41)11-8-24-16-28(53-23-51-15-14-50-5)17-31(32(24)29)54-37-43-33-34(46-20-26-9-10-27(21-46)48(26)38(49)55-39(2,3)4)44-36(45-35(33)56-37)52-22-40-12-7-13-47(40)19-25(42)18-40/h1,8,11,16-17,25-27H,7,9-10,12-15,18-23H2,2-5H3/t25-,26?,27?,40+/m1/s1
• InChIKey: SRKAPQAZARJIGP-LAGSIVKJSA-N
• XLogP: 7.21
• TPSA: 120.84 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.36
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169132112) is tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(Cl)ccc2cc(OCOCCOC)cc(Oc3nc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4s3)c12.

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

The InChIKey is SRKAPQAZARJIGP-LAGSIVKJSA-N. The full InChI is InChI=1S/C40H46ClFN6O7S/c1-6-29-30(41)11-8-24-16-28(53-23-51-15-14-50-5)17-31(32(24)29)54-37-43-33-34(46-20-26-9-10-27(21-46)48(26)38(49)55-39(2,3)4)44-36(45-35(33)56-37)52-22-40-12-7-13-47(40)19-25(42)18-40/h1,8,11,16-17,25-27H,7,9-10,12-15,18-23H2,2-5H3/t25-,26?,27?,40+/m1/s1.

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

tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 809.36 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[7-chloro-8-ethynyl-3-(2-methoxyethoxymethoxy)naphthalen-1-yl]oxy-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169132112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).