dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C21H24N2O4 — CID 102207239

IUPACdimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3/t15-,18+/m0/s1
InChIKeyQKNFIFFGCBEDOB-MAUKXSAKSA-N
MW368.43 g/mol
LogP2.95
Rot. Bonds3

About dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 102207239) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
PubChem CID102207239
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namedimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3/t15-,18+/m0/s1
InChIKeyQKNFIFFGCBEDOB-MAUKXSAKSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate 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 dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 102207239) is dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2[C@H](c3ccccc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The InChIKey is QKNFIFFGCBEDOB-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3/t15-,18+/m0/s1.
What are the key properties of dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 102207239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).