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

C40H44F2N6O6 — CID 175783748

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

tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175783748) has the molecular formula C40H44F2N6O6 and a molecular weight of 742.82 g/mol. Its IUPAC name is tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175783748
• Molecular Formula: C40H44F2N6O6
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.33
• IUPAC Name: tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-n3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@]56CCCN5C[C@@H](F)C6)cc4c3=O)c12
• InChI: InChI=1S/C40H44F2N6O6/c1-6-29-32(42)11-8-24-14-28(53-23-51-5)15-33(35(24)29)48-37(49)30-16-34(52-22-40-12-7-13-46(40)19-25(41)17-40)44-36(31(30)18-43-48)45-20-26-9-10-27(21-45)47(26)38(50)54-39(2,3)4/h1,8,11,14-16,18,25-27H,7,9-10,12-13,17,19-23H2,2-5H3/t25-,26?,27?,40+/m0/s1
• InChIKey: OOJFBUDDPKXHST-OLYVVVLPSA-N
• XLogP: 5.58
• TPSA: 111.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175783748) is tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(OCOC)cc(-n3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@]56CCCN5C[C@@H](F)C6)cc4c3=O)c12.

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

The InChIKey is OOJFBUDDPKXHST-OLYVVVLPSA-N. The full InChI is InChI=1S/C40H44F2N6O6/c1-6-29-32(42)11-8-24-14-28(53-23-51-5)15-33(35(24)29)48-37(49)30-16-34(52-22-40-12-7-13-46(40)19-25(41)17-40)44-36(31(30)18-43-48)45-20-26-9-10-27(21-45)47(26)38(50)54-39(2,3)4/h1,8,11,14-16,18,25-27H,7,9-10,12-13,17,19-23H2,2-5H3/t25-,26?,27?,40+/m0/s1.

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

tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 742.82 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-7-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrido[3,4-d]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175783748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).