dimethyl 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

C20H19N3O6 — CID 73310766

IUPACdimethyl 2-methyl-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)C1C2C
InChIInChI=1S/C20H19N3O6/c1-10-14-12(17(24)22(18(14)25)11-7-5-4-6-8-11)9-13-15(19(26)28-2)16(20(27)29-3)21-23(10)13/h4-8,10,12,14H,9H2,1-3H3
InChIKeyHVYCBTPLCWLSTP-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.38
Rot. Bonds3

About dimethyl 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate

dimethyl 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (PubChem CID 73310766) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is dimethyl 2-methyl-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 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate
PubChem CID73310766
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namedimethyl 2-methyl-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)C1C2C
InChIInChI=1S/C20H19N3O6/c1-10-14-12(17(24)22(18(14)25)11-7-5-4-6-8-11)9-13-15(19(26)28-2)16(20(27)29-3)21-23(10)13/h4-8,10,12,14H,9H2,1-3H3
InChIKeyHVYCBTPLCWLSTP-UHFFFAOYSA-N
XLogP1.38
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-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 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate (CID 73310766) is dimethyl 2-methyl-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 2-methyl-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 2-methyl-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)C1C2C.
What is the InChIKey of dimethyl 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
The InChIKey is HVYCBTPLCWLSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-10-14-12(17(24)22(18(14)25)11-7-5-4-6-8-11)9-13-15(19(26)28-2)16(20(27)29-3)21-23(10)13/h4-8,10,12,14H,9H2,1-3H3.
What are the key properties of dimethyl 2-methyl-4,6-dioxo-5-phenyl-1,5,12-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene-10,11-dicarboxylate?
dimethyl 2-methyl-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 397.39 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-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 73310766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).