ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

C14H15N3O3 — CID 67239191

IUPACethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10/h4-6,8H,3,7H2,1-2H3,(H,15,18)
InChIKeyCXCFJXWZSCPZLW-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.52
Rot. Bonds2

About ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (PubChem CID 67239191) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
PubChem CID67239191
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Nameethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O
InChIInChI=1S/C14H15N3O3/c1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10/h4-6,8H,3,7H2,1-2H3,(H,15,18)
InChIKeyCXCFJXWZSCPZLW-UHFFFAOYSA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (CID 67239191) is ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is CCOC(=O)c1ccc2cc3n(c2n1)C(C)CNC3=O.
What is the InChIKey of ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The InChIKey is CXCFJXWZSCPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-20-14(19)10-5-4-9-6-11-13(18)15-7-8(2)17(11)12(9)16-10/h4-6,8H,3,7H2,1-2H3,(H,15,18).
What are the key properties of ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 67239191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).