ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate

C20H24N2O2 — CID 102207245

IUPACethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13
InChIInChI=1S/C20H24N2O2/c1-5-24-19(23)17-12-18-20(3,4)13(2)15-11-16(21(17)22(15)18)14-9-7-6-8-10-14/h6-10,12,16,18H,5,11H2,1-4H3/t16-,18-/m0/s1
InChIKeyGGICYGAGUBHQAO-WMZOPIPTSA-N
MW324.42 g/mol
LogP3.79
Rot. Bonds3

About ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate

ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (PubChem CID 102207245) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
PubChem CID102207245
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13
InChIInChI=1S/C20H24N2O2/c1-5-24-19(23)17-12-18-20(3,4)13(2)15-11-16(21(17)22(15)18)14-9-7-6-8-10-14/h6-10,12,16,18H,5,11H2,1-4H3/t16-,18-/m0/s1
InChIKeyGGICYGAGUBHQAO-WMZOPIPTSA-N
XLogP3.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-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 ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (CID 102207245) is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.
What is the SMILES notation for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The canonical SMILES for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is CCOC(=O)C1=C[C@@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13.
What is the InChIKey of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The InChIKey is GGICYGAGUBHQAO-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-5-24-19(23)17-12-18-20(3,4)13(2)15-11-16(21(17)22(15)18)14-9-7-6-8-10-14/h6-10,12,16,18H,5,11H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is sourced from PubChem (CID 102207245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).