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

C18H19N3O4 — CID 92524409

IUPACdimethyl (1S,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]1[C@@H]2N=NN1c1ccccc1
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+/m0/s1
InChIKeyUTYXLIXJBMPAFQ-UAXWRAGISA-N
MW341.37 g/mol
LogP2.29
Rot. Bonds3

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

dimethyl (1S,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate (PubChem CID 92524409) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is dimethyl (1S,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 (1S,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate
PubChem CID92524409
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namedimethyl (1S,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]1[C@@H]2N=NN1c1ccccc1
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+/m0/s1
InChIKeyUTYXLIXJBMPAFQ-UAXWRAGISA-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 (1S,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

Related Compounds

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
dimethyl (1S,2S,3S,7R,8S,9R)-4,6-diphenyl-4,5-diazatetracyclo[7.2.2.02,8.03,7]trideca-5,10,12-triene-10,11-dicarboxylate
CID 10939104
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4054594
methyl 2,6-diphenyl-4,5-dihydro-3H-pyridazine-3-carboxylate
CID 132918901
methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291
methyl (3R)-2,5-diphenyl-3,4-dihydropyrazole-3-carboxylate
CID 40525014
dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate
CID 12022410

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,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 (1S,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate (CID 92524409) is dimethyl (1S,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 (1S,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 (1S,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]1[C@@H]2N=NN1c1ccccc1.
What is the InChIKey of dimethyl (1S,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-UAXWRAGISA-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+/m0/s1.
What are the key properties of dimethyl (1S,2R,6R,7R)-5-phenyl-3,4,5-triazatricyclo[5.2.2.02,6]undeca-3,8-diene-8,9-dicarboxylate?
dimethyl (1S,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 (1S,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 92524409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).