dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

C19H17N3O6 — CID 11625145

IUPACdimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C19H17N3O6/c1-27-18(25)14-13-8-11-12(9-21(13)20-15(14)19(26)28-2)17(24)22(16(11)23)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
InChIKeyOHZVMXWAENSFNY-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.82
Rot. Bonds3

About dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (PubChem CID 11625145) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
PubChem CID11625145
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namedimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
SMILESCOC(=O)c1nn2c(c1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2
InChIInChI=1S/C19H17N3O6/c1-27-18(25)14-13-8-11-12(9-21(13)20-15(14)19(26)28-2)17(24)22(16(11)23)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
InChIKeyOHZVMXWAENSFNY-UHFFFAOYSA-N
XLogP0.82
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-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 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The IUPAC name of dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (CID 11625145) is dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The canonical SMILES for dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate is COC(=O)c1nn2c(c1C(=O)OC)CC1C(=O)N(c3ccccc3)C(=O)C1C2.
What is the InChIKey of dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The InChIKey is OHZVMXWAENSFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-27-18(25)14-13-8-11-12(9-21(13)20-15(14)19(26)28-2)17(24)22(16(11)23)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3.
What are the key properties of dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate has a molecular weight of 383.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate is sourced from PubChem (CID 11625145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).