ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate

C16H23N3O2 — CID 136626405

IUPACethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate
SMILESCCOC(=O)C1Nc2cc(C(C)(C)C)nn2C2C=CCC12
InChIInChI=1S/C16H23N3O2/c1-5-21-15(20)14-10-7-6-8-11(10)19-13(17-14)9-12(18-19)16(2,3)4/h6,8-11,14,17H,5,7H2,1-4H3
InChIKeyVJISQSHGKXCLRJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.65
Rot. Bonds2

About ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate

ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate (PubChem CID 136626405) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate
PubChem CID136626405
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate
SMILESCCOC(=O)C1Nc2cc(C(C)(C)C)nn2C2C=CCC12
InChIInChI=1S/C16H23N3O2/c1-5-21-15(20)14-10-7-6-8-11(10)19-13(17-14)9-12(18-19)16(2,3)4/h6,8-11,14,17H,5,7H2,1-4H3
InChIKeyVJISQSHGKXCLRJ-UHFFFAOYSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate 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 ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate?
The IUPAC name of ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate (CID 136626405) is ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate.
What is the SMILES notation for ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate?
The canonical SMILES for ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate is CCOC(=O)C1Nc2cc(C(C)(C)C)nn2C2C=CCC12.
What is the InChIKey of ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate?
The InChIKey is VJISQSHGKXCLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-21-15(20)14-10-7-6-8-11(10)19-13(17-14)9-12(18-19)16(2,3)4/h6,8-11,14,17H,5,7H2,1-4H3.
What are the key properties of ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate?
ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-tert-butyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-3,9,11-triene-7-carboxylate is sourced from PubChem (CID 136626405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).