2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C36H37ClFN8O4+ — CID 163435160

About 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 163435160) has the molecular formula C36H37ClFN8O4+ and a molecular weight of 700.20 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 163435160
• Molecular Formula: C36H37ClFN8O4+
• Molecular Weight: 700.20 g/mol
• Exact Mass: 699.26
• IUPAC Name: 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2F)cnc1CN1CC2(CCC(O)=[NH+]2)C1
• InChI: InChI=1S/C36H36ClFN8O4/c1-49-33-27(15-45-17-35(18-45)11-9-29(47)43-35)39-13-25(41-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-14-40-28(34(42-26)50-2)16-46-19-36(20-46)12-10-30(48)44-36/h3-8,13-14H,9-12,15-20H2,1-2H3,(H,43,47)(H,44,48)/p+1
• InChIKey: ATWAWQFWVRZNQZ-UHFFFAOYSA-O
• XLogP: 2.93
• TPSA: 139.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.20
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 163435160) is 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2F)cnc1CN1CC2(CCC(O)=[NH+]2)C1.

What is the InChIKey of 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is ATWAWQFWVRZNQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36ClFN8O4/c1-49-33-27(15-45-17-35(18-45)11-9-29(47)43-35)39-13-25(41-33)23-7-3-5-21(31(23)37)22-6-4-8-24(32(22)38)26-14-40-28(34(42-26)50-2)16-46-19-36(20-46)12-10-30(48)44-36/h3-8,13-14H,9-12,15-20H2,1-2H3,(H,43,47)(H,44,48)/p+1.

What are the key properties of 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 700.20 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 163435160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).