methyl N-[(14S)-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]carbamate

C35H29ClF3N5O4 — CID 139268703

IUPACmethyl N-[(14S)-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C35H29ClF3N5O4/c1-48-34(46)41-26-11-12-27-21-5-4-6-22(15-21)28(7-2-3-8-33(45)42-30(27)17-26)32-13-9-23(19-44(32)47)29-16-25(36)10-14-31(29)43-20-24(18-40-43)35(37,38)39/h4-6,9-20,28H,2-3,7-8H2,1H3,(H,41,46)(H,42,45)/t28-/m0/s1
InChIKeyRRMAWHFUAWZMMH-NDEPHWFRSA-N
MW676.10 g/mol
LogP8.33
Rot. Bonds4

About methyl N-[(14S)-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]carbamate

methyl N-[(14S)-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]carbamate (PubChem CID 139268703) has the molecular formula C35H29ClF3N5O4 and a molecular weight of 676.10 g/mol. Its IUPAC name is methyl N-[(14S)-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]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-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]carbamate
PubChem CID139268703
Molecular FormulaC35H29ClF3N5O4
Molecular Weight676.10 g/mol
Exact Mass675.19
IUPAC Namemethyl N-[(14S)-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]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1cccc-2c1
InChIInChI=1S/C35H29ClF3N5O4/c1-48-34(46)41-26-11-12-27-21-5-4-6-22(15-21)28(7-2-3-8-33(45)42-30(27)17-26)32-13-9-23(19-44(32)47)29-16-25(36)10-14-31(29)43-20-24(18-40-43)35(37,38)39/h4-6,9-20,28H,2-3,7-8H2,1H3,(H,41,46)(H,42,45)/t28-/m0/s1
InChIKeyRRMAWHFUAWZMMH-NDEPHWFRSA-N
XLogP8.33
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)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]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)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]carbamate?
The IUPAC name of methyl N-[(14S)-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]carbamate (CID 139268703) is methyl N-[(14S)-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]carbamate.
What is the SMILES notation for methyl N-[(14S)-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]carbamate?
The canonical SMILES for methyl N-[(14S)-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]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](c1ccc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)cn3)c[n+]1[O-])c1cccc-2c1.
What is the InChIKey of methyl N-[(14S)-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]carbamate?
The InChIKey is RRMAWHFUAWZMMH-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H29ClF3N5O4/c1-48-34(46)41-26-11-12-27-21-5-4-6-22(15-21)28(7-2-3-8-33(45)42-30(27)17-26)32-13-9-23(19-44(32)47)29-16-25(36)10-14-31(29)43-20-24(18-40-43)35(37,38)39/h4-6,9-20,28H,2-3,7-8H2,1H3,(H,41,46)(H,42,45)/t28-/m0/s1.
What are the key properties of methyl N-[(14S)-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]carbamate?
methyl N-[(14S)-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]carbamate has a molecular weight of 676.10 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-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]carbamate is sourced from PubChem (CID 139268703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).