ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate

C17H19N3O3 — CID 110170112

IUPACethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(C)c2c(C)nc3ccc(OC)nc3n2c1C
InChIInChI=1S/C17H19N3O3/c1-6-23-17(21)14-9(2)15-10(3)18-12-7-8-13(22-5)19-16(12)20(15)11(14)4/h7-8H,6H2,1-5H3
InChIKeyAYIDBSFHSLFKRZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.99
Rot. Bonds3

About ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate

ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate (PubChem CID 110170112) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
PubChem CID110170112
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(C)c2c(C)nc3ccc(OC)nc3n2c1C
InChIInChI=1S/C17H19N3O3/c1-6-23-17(21)14-9(2)15-10(3)18-12-7-8-13(22-5)19-16(12)20(15)11(14)4/h7-8H,6H2,1-5H3
InChIKeyAYIDBSFHSLFKRZ-UHFFFAOYSA-N
XLogP2.99
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The IUPAC name of ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate (CID 110170112) is ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The canonical SMILES for ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate is CCOC(=O)c1c(C)c2c(C)nc3ccc(OC)nc3n2c1C.
What is the InChIKey of ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The InChIKey is AYIDBSFHSLFKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-6-23-17(21)14-9(2)15-10(3)18-12-7-8-13(22-5)19-16(12)20(15)11(14)4/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate is sourced from PubChem (CID 110170112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).