methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C34H30ClF3N2O5 — CID 157447412

About methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 157447412) has the molecular formula C34H30ClF3N2O5 and a molecular weight of 639.07 g/mol. Its IUPAC name is methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 157447412
• Molecular Formula: C34H30ClF3N2O5
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.18
• IUPAC Name: methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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)[C@@H](C)CCC[C@H](c1ccc(-c3cc(Cl)ccc3OC(F)(F)F)c[n+]1[O-])c1cccc-2c1
• InChI: InChI=1S/C34H30ClF3N2O5/c1-20-5-3-8-27(30-13-10-24(19-40(30)43)28-18-25(35)11-14-31(28)45-34(36,37)38)23-7-4-6-22(17-23)26-12-9-21(16-32(41)44-2)15-29(26)39-33(20)42/h4,6-7,9-15,17-20,27H,3,5,8,16H2,1-2H3,(H,39,42)/t20-,27-/m0/s1
• InChIKey: BSJUCKHVFHAALD-DCFHFQCYSA-N
• XLogP: 7.81
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 157447412) is methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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)[C@@H](C)CCC[C@H](c1ccc(-c3cc(Cl)ccc3OC(F)(F)F)c[n+]1[O-])c1cccc-2c1.

What is the InChIKey of methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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 BSJUCKHVFHAALD-DCFHFQCYSA-N. The full InChI is InChI=1S/C34H30ClF3N2O5/c1-20-5-3-8-27(30-13-10-24(19-40(30)43)28-18-25(35)11-14-31(28)45-34(36,37)38)23-7-4-6-22(17-23)26-12-9-21(16-32(41)44-2)15-29(26)39-33(20)42/h4,6-7,9-15,17-20,27H,3,5,8,16H2,1-2H3,(H,39,42)/t20-,27-/m0/s1.

What are the key properties of methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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 639.07 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(10S,14S)-14-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-oxidopyridin-1-ium-2-yl]-10-methyl-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 157447412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).