methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate

C24H28N2O2 — CID 169256096

IUPACmethyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]3(c4cc(C#N)ccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23
InChIInChI=1S/C24H28N2O2/c1-5-17-14-26-10-9-24(20-11-16(13-25)8-7-15(20)3)19(6-2)22(23(27)28-4)18(17)12-21(24)26/h5,7-8,11,18,21H,6,9-10,12,14H2,1-4H3/b17-5-/t18?,21-,24+/m0/s1
InChIKeyXDUPJDXZTASGPO-MMPXPBQPSA-N
MW376.50 g/mol
LogP4.04
Rot. Bonds3

About methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate

methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate (PubChem CID 169256096) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
PubChem CID169256096
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namemethyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
SMILESC/C=C1/CN2CC[C@]3(c4cc(C#N)ccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23
InChIInChI=1S/C24H28N2O2/c1-5-17-14-26-10-9-24(20-11-16(13-25)8-7-15(20)3)19(6-2)22(23(27)28-4)18(17)12-21(24)26/h5,7-8,11,18,21H,6,9-10,12,14H2,1-4H3/b17-5-/t18?,21-,24+/m0/s1
InChIKeyXDUPJDXZTASGPO-MMPXPBQPSA-N
XLogP4.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The IUPAC name of methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate (CID 169256096) is methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate.
What is the SMILES notation for methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The canonical SMILES for methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate is C/C=C1/CN2CC[C@]3(c4cc(C#N)ccc4C)C(CC)=C(C(=O)OC)C1C[C@H]23.
What is the InChIKey of methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
The InChIKey is XDUPJDXZTASGPO-MMPXPBQPSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-5-17-14-26-10-9-24(20-11-16(13-25)8-7-15(20)3)19(6-2)22(23(27)28-4)18(17)12-21(24)26/h5,7-8,11,18,21H,6,9-10,12,14H2,1-4H3/b17-5-/t18?,21-,24+/m0/s1.
What are the key properties of methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate?
methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,7R,8S)-7-(5-cyano-2-methylphenyl)-11-ethyl-2-ethylidene-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate is sourced from PubChem (CID 169256096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).