ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C30H25NO3 — CID 102489831

IUPACethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1c1cccc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C30H25NO3/c1-2-34-30(32)29-27-22-15-8-6-13-20(22)26(21-14-7-9-16-23(21)27)28(29)25-18-10-17-24(31(25)33)19-11-4-3-5-12-19/h3-18,26-29H,2H2,1H3
InChIKeyPHKWNLKNHUAHHF-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.54
Rot. Bonds4

About ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 102489831) has the molecular formula C30H25NO3 and a molecular weight of 447.53 g/mol. Its IUPAC name is ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID102489831
Molecular FormulaC30H25NO3
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Nameethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1c1cccc(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C30H25NO3/c1-2-34-30(32)29-27-22-15-8-6-13-20(22)26(21-14-7-9-16-23(21)27)28(29)25-18-10-17-24(31(25)33)19-11-4-3-5-12-19/h3-18,26-29H,2H2,1H3
InChIKeyPHKWNLKNHUAHHF-UHFFFAOYSA-N
XLogP5.54
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950904
diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate
CID 157220338
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
ethyl (1S,8S,9S,10S)-10-amino-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9-carboxylate
CID 58646728

Frequently Asked Questions

What is the IUPAC name of ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 102489831) is ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1c1cccc(-c2ccccc2)[n+]1[O-].
What is the InChIKey of ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is PHKWNLKNHUAHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO3/c1-2-34-30(32)29-27-22-15-8-6-13-20(22)26(21-14-7-9-16-23(21)27)28(29)25-18-10-17-24(31(25)33)19-11-4-3-5-12-19/h3-18,26-29H,2H2,1H3.
What are the key properties of ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-(1-oxido-6-phenylpyridin-1-ium-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 102489831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).