methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate

C23H29NO2 — CID 169256095

IUPACmethyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
SMILESC/C=C1/CN2CCC3(c4ccccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23
InChIInChI=1S/C23H29NO2/c1-5-16-14-24-12-11-23(19-10-8-7-9-15(19)3)18(6-2)21(22(25)26-4)17(16)13-20(23)24/h5,7-10,17,20H,6,11-14H2,1-4H3/b16-5-/t17?,20-,23?/m0/s1
InChIKeyLSFWRUSKHRVJLE-XVOSHPADSA-N
MW351.49 g/mol
LogP4.17
Rot. Bonds3

About methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate

methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate (PubChem CID 169256095) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
PubChem CID169256095
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namemethyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
SMILESC/C=C1/CN2CCC3(c4ccccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23
InChIInChI=1S/C23H29NO2/c1-5-16-14-24-12-11-23(19-10-8-7-9-15(19)3)18(6-2)21(22(25)26-4)17(16)13-20(23)24/h5,7-10,17,20H,6,11-14H2,1-4H3/b16-5-/t17?,20-,23?/m0/s1
InChIKeyLSFWRUSKHRVJLE-XVOSHPADSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate with MolForge

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Related Compounds

Troparil
CID 170832
methyl (2S,3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44462219
R-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44345538
Troparil, (+)-
CID 10083915
methyl (9Z)-9-benzylidene-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 9882239
(R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 12038818
methyl (2R,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14674210
methyl (1S,2R,6R,9Z)-9-benzylidene-7-azatricyclo[4.3.1.03,7]decane-2-carboxylate
CID 44305466
3-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propionic acid methyl ester
CID 44350179
methyl 3-[(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]propanoate
CID 44354267
3-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propionic acid methyl ester
CID 44381754
8-Methyl-3-(3-phenyl-propyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44382060

Frequently Asked Questions

What is the IUPAC name of methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The IUPAC name of methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate (CID 169256095) is methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate.
What is the SMILES notation for methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The canonical SMILES for methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate is C/C=C1/CN2CCC3(c4ccccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23.
What is the InChIKey of methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The InChIKey is LSFWRUSKHRVJLE-XVOSHPADSA-N. The full InChI is InChI=1S/C23H29NO2/c1-5-16-14-24-12-11-23(19-10-8-7-9-15(19)3)18(6-2)21(22(25)26-4)17(16)13-20(23)24/h5,7-10,17,20H,6,11-14H2,1-4H3/b16-5-/t17?,20-,23?/m0/s1.
What are the key properties of methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate is sourced from PubChem (CID 169256095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).