methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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

C35H30ClN3O5 — CID 161214609

About methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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-(1,3-oxazol-5-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 161214609) has the molecular formula C35H30ClN3O5 and a molecular weight of 608.09 g/mol. Its IUPAC name is methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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-(1,3-oxazol-5-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: 161214609
• Molecular Formula: C35H30ClN3O5
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.19
• IUPAC Name: methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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-c3cnco3)c[n+]1[O-])c1cccc-2c1
• InChI: InChI=1S/C35H30ClN3O5/c1-43-35(41)16-22-9-12-27-23-5-4-6-24(17-23)28(7-2-3-8-34(40)38-31(27)15-22)32-14-10-25(20-39(32)42)30-18-26(36)11-13-29(30)33-19-37-21-44-33/h4-6,9-15,17-21,28H,2-3,7-8,16H2,1H3,(H,38,40)
• InChIKey: GHSIOACUTBELDK-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	7.32
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-(1,3-oxazol-5-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-(1,3-oxazol-5-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 161214609) is methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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-(1,3-oxazol-5-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-(1,3-oxazol-5-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-c3cnco3)c[n+]1[O-])c1cccc-2c1.

What is the InChIKey of methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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 GHSIOACUTBELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O5/c1-43-35(41)16-22-9-12-27-23-5-4-6-24(17-23)28(7-2-3-8-34(40)38-31(27)15-22)32-14-10-25(20-39(32)42)30-18-26(36)11-13-29(30)33-19-37-21-44-33/h4-6,9-15,17-21,28H,2-3,7-8,16H2,1H3,(H,38,40).

What are the key properties of methyl 2-[14-[5-[5-chloro-2-(1,3-oxazol-5-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-(1,3-oxazol-5-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 608.09 g/mol, XLogP of 7.32, 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-(1,3-oxazol-5-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 161214609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).