dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate

C18H19N3O4 — CID 98520530

IUPACdimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1[C@H]1N=NN(c3ccccc3)[C@@H]12
InChIInChI=1S/C18H19N3O4/c1-24-17(22)13-11-8-9-12(14(13)18(23)25-2)16-15(11)19-20-21(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12-,15-,16-/m1/s1
InChIKeyUTYXLIXJBMPAFQ-CZPYZCIJSA-N
MW341.37 g/mol
LogP2.29
Rot. Bonds3

About dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate

dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate (PubChem CID 98520530) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate
PubChem CID98520530
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namedimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1[C@H]1N=NN(c3ccccc3)[C@@H]12
InChIInChI=1S/C18H19N3O4/c1-24-17(22)13-11-8-9-12(14(13)18(23)25-2)16-15(11)19-20-21(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12-,15-,16-/m1/s1
InChIKeyUTYXLIXJBMPAFQ-CZPYZCIJSA-N
XLogP2.29
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-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 (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate (CID 98520530) is dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1[C@H]1N=NN(c3ccccc3)[C@@H]12.
What is the InChIKey of dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate?
The InChIKey is UTYXLIXJBMPAFQ-CZPYZCIJSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-17(22)13-11-8-9-12(14(13)18(23)25-2)16-15(11)19-20-21(16)10-6-4-3-5-7-10/h3-7,11-12,15-16H,8-9H2,1-2H3/t11-,12-,15-,16-/m1/s1.
What are the key properties of dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate?
dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate is sourced from PubChem (CID 98520530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).