methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

C22H29N2O2+ — CID 124839391

IUPACmethyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CCC[N@@+]3(C)CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@H]23
InChIInChI=1S/C22H28N2O2/c1-4-21-10-7-12-24(2)13-11-22(20(21)24)16-8-5-6-9-17(16)23-18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/p+1/t20-,21-,22-,24-/m0/s1
InChIKeyJIHIFNDXLSTZHZ-CDNNERCOSA-O
MW353.49 g/mol
LogP3.59
Rot. Bonds2

About methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (PubChem CID 124839391) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID124839391
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Namemethyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@]12CCC[N@@+]3(C)CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@H]23
InChIInChI=1S/C22H28N2O2/c1-4-21-10-7-12-24(2)13-11-22(20(21)24)16-8-5-6-9-17(16)23-18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/p+1/t20-,21-,22-,24-/m0/s1
InChIKeyJIHIFNDXLSTZHZ-CDNNERCOSA-O
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl 12,16-diethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate iodide
CID 75062667
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12S,19S)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 933008
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (1S,12R,19R)-12-ethyl-15-sulfanylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10619049
methyl 12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
CID 85313827
methyl (1R,12R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride
CID 171035921
methyl 12-ethyl-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 14108852
methyl (1S,12S)-4-bromo-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 134865808
ethyl (1R,12S)-12-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10926650
methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate (CID 124839391) is methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is CC[C@]12CCC[N@@+]3(C)CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@H]23.
What is the InChIKey of methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is JIHIFNDXLSTZHZ-CDNNERCOSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-4-21-10-7-12-24(2)13-11-22(20(21)24)16-8-5-6-9-17(16)23-18(22)15(14-21)19(25)26-3/h5-6,8-9,20H,4,7,10-14H2,1-3H3/p+1/t20-,21-,22-,24-/m0/s1.
What are the key properties of methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,16S,19S)-12-ethyl-16-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 124839391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).