ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate

C14H13N3O2 — CID 86059330

IUPACethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccccn3c2nc1C
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)10-8-11-13(15-9(10)2)17-7-5-4-6-12(17)16-11/h4-8H,3H2,1-2H3
InChIKeyARCRITGPBYIANF-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.37
Rot. Bonds2

About ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate

ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate (PubChem CID 86059330) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
PubChem CID86059330
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cc2nc3ccccn3c2nc1C
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)10-8-11-13(15-9(10)2)17-7-5-4-6-12(17)16-11/h4-8H,3H2,1-2H3
InChIKeyARCRITGPBYIANF-UHFFFAOYSA-N
XLogP2.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate (CID 86059330) is ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate is CCOC(=O)c1cc2nc3ccccn3c2nc1C.
What is the InChIKey of ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate?
The InChIKey is ARCRITGPBYIANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)10-8-11-13(15-9(10)2)17-7-5-4-6-12(17)16-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate?
ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 86059330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).