7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

C37H38F8N7O4+ — CID 118624411

About 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide

7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (PubChem CID 118624411) has the molecular formula C37H38F8N7O4+ and a molecular weight of 796.74 g/mol. Its IUPAC name is 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

Molecular Properties

• Compound Name: 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
• PubChem CID: 118624411
• Molecular Formula: C37H38F8N7O4+
• Molecular Weight: 796.74 g/mol
• Exact Mass: 796.29
• IUPAC Name: 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
• SMILES: CN1N(Cc2ccc(OCC[N+]34CCN(CC3)CC4)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2
• InChI: InChI=1S/C37H37F8N7O4/c1-49-35(8-2-3-9-35)32(53)29(33(54)48-25-6-5-23(36(40,41)42)18-24(25)26-19-28(37(43,44)45)47-21-46-26)34(55)51(49)20-22-4-7-27(31(39)30(22)38)56-17-16-52-13-10-50(11-14-52)12-15-52/h4-7,18-19,21H,2-3,8-17,20H2,1H3,(H-,46,47,48,53,54,55)/p+1
• InChIKey: RZIFPSHYZXCFJX-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.74
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The IUPAC name of 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide (CID 118624411) is 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide.

What is the SMILES notation for 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The canonical SMILES for 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is CN1N(Cc2ccc(OCC[N+]34CCN(CC3)CC4)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)C12CCCC2.

What is the InChIKey of 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

The InChIKey is RZIFPSHYZXCFJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H37F8N7O4/c1-49-35(8-2-3-9-35)32(53)29(33(54)48-25-6-5-23(36(40,41)42)18-24(25)26-19-28(37(43,44)45)47-21-46-26)34(55)51(49)20-22-4-7-27(31(39)30(22)38)56-17-16-52-13-10-50(11-14-52)12-15-52/h4-7,18-19,21H,2-3,8-17,20H2,1H3,(H-,46,47,48,53,54,55)/p+1.

What are the key properties of 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide?

7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide has a molecular weight of 796.74 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide is sourced from PubChem (CID 118624411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).