methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C21H22N2O4 — CID 134714939

IUPACmethyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESC=C[C@]12C=CC[N@+]3([O-])CC[C@@]4(c5ccccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@H]23
InChIInChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1
InChIKeyJFEXDLSGCZTMEH-FCBYNPDFSA-N
MW366.42 g/mol
LogP2.27
Rot. Bonds2

About methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 134714939) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID134714939
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESC=C[C@]12C=CC[N@+]3([O-])CC[C@@]4(c5ccccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@H]23
InChIInChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1
InChIKeyJFEXDLSGCZTMEH-FCBYNPDFSA-N
XLogP2.27
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 134714939) is methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is C=C[C@]12C=CC[N@+]3([O-])CC[C@@]4(c5ccccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@H]23.
What is the InChIKey of methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is JFEXDLSGCZTMEH-FCBYNPDFSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1.
What are the key properties of methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 134714939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).