ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate

C13H12N4O3 — CID 14460551

IUPACethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C)c1ncccc12
InChIInChI=1S/C13H12N4O3/c1-3-20-13(19)9-10-12(18)16(2)11-8(5-4-6-14-11)17(10)7-15-9/h4-7H,3H2,1-2H3
InChIKeyVEVVOUYZTZWWCQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.76
Rot. Bonds2

About ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate

ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate (PubChem CID 14460551) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
PubChem CID14460551
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Nameethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1c(=O)n(C)c1ncccc12
InChIInChI=1S/C13H12N4O3/c1-3-20-13(19)9-10-12(18)16(2)11-8(5-4-6-14-11)17(10)7-15-9/h4-7H,3H2,1-2H3
InChIKeyVEVVOUYZTZWWCQ-UHFFFAOYSA-N
XLogP0.76
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-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 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate (CID 14460551) is ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate is CCOC(=O)c1ncn2c1c(=O)n(C)c1ncccc12.
What is the InChIKey of ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
The InChIKey is VEVVOUYZTZWWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-3-20-13(19)9-10-12(18)16(2)11-8(5-4-6-14-11)17(10)7-15-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate?
ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-7-oxo-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 14460551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).