methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C36H30ClF3N4O4 — CID 161214613

About methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 161214613) has the molecular formula C36H30ClF3N4O4 and a molecular weight of 675.11 g/mol. Its IUPAC name is methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 161214613
• Molecular Formula: C36H30ClF3N4O4
• Molecular Weight: 675.11 g/mol
• Exact Mass: 674.19
• IUPAC Name: methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1cccc-2c1
• InChI: InChI=1S/C36H30ClF3N4O4/c1-48-35(46)16-22-9-12-28-23-5-4-6-24(17-23)29(7-2-3-8-34(45)42-31(28)15-22)33-13-10-25(20-44(33)47)30-18-27(37)11-14-32(30)43-21-26(19-41-43)36(38,39)40/h4-6,9-15,17-21,29H,2-3,7-8,16H2,1H3,(H,42,45)
• InChIKey: CRADGWONRRQWKV-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.11
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 161214613) is methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)CCCCC(c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1cccc-2c1.

What is the InChIKey of methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is CRADGWONRRQWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF3N4O4/c1-48-35(46)16-22-9-12-28-23-5-4-6-24(17-23)29(7-2-3-8-34(45)42-31(28)15-22)33-13-10-25(20-44(33)47)30-18-27(37)11-14-32(30)43-21-26(19-41-43)36(38,39)40/h4-6,9-15,17-21,29H,2-3,7-8,16H2,1H3,(H,42,45).

What are the key properties of methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 675.11 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[14-[5-[5-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 161214613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).