methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate

C34H28ClF3N6O4 — CID 139268702

IUPACmethyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C34H28ClF3N6O4/c1-48-33(46)39-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(45)40-28(25)17-24)30-13-9-22(18-44(30)47)27-16-23(35)10-14-29(27)43-19-31(41-42-43)34(36,37)38/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,39,46)(H,40,45)/t26-/m0/s1
InChIKeyKAKBBSOLSJWTRB-SANMLTNESA-N
MW677.08 g/mol
LogP7.73
Rot. Bonds4

About methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate

methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate (PubChem CID 139268702) has the molecular formula C34H28ClF3N6O4 and a molecular weight of 677.08 g/mol. Its IUPAC name is methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate
PubChem CID139268702
Molecular FormulaC34H28ClF3N6O4
Molecular Weight677.08 g/mol
Exact Mass676.18
IUPAC Namemethyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C34H28ClF3N6O4/c1-48-33(46)39-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(45)40-28(25)17-24)30-13-9-22(18-44(30)47)27-16-23(35)10-14-29(27)43-19-31(41-42-43)34(36,37)38/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,39,46)(H,40,45)/t26-/m0/s1
InChIKeyKAKBBSOLSJWTRB-SANMLTNESA-N
XLogP7.73
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.08
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate?
The IUPAC name of methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate (CID 139268702) is methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate?
The InChIKey is KAKBBSOLSJWTRB-SANMLTNESA-N. The full InChI is InChI=1S/C34H28ClF3N6O4/c1-48-33(46)39-24-11-12-25-20-5-4-6-21(15-20)26(7-2-3-8-32(45)40-28(25)17-24)30-13-9-22(18-44(30)47)27-16-23(35)10-14-29(27)43-19-31(41-42-43)34(36,37)38/h4-6,9-19,26H,2-3,7-8H2,1H3,(H,39,46)(H,40,45)/t26-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate?
methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate has a molecular weight of 677.08 g/mol, XLogP of 7.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[5-[5-chloro-2-[4-(trifluoromethyl)triazol-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]carbamate is sourced from PubChem (CID 139268702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).