ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate

C14H15N3O4 — CID 166956303

IUPACethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate
SMILESCCOC(=O)c1[nH]n2c1CC(=O)Nc1ccc(OC)cc1-2
InChIInChI=1S/C14H15N3O4/c1-3-21-14(19)13-11-7-12(18)15-9-5-4-8(20-2)6-10(9)17(11)16-13/h4-6,16H,3,7H2,1-2H3,(H,15,18)
InChIKeySORIENPGJAZKQZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.49
Rot. Bonds3

About ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate

ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate (PubChem CID 166956303) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate
PubChem CID166956303
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate
SMILESCCOC(=O)c1[nH]n2c1CC(=O)Nc1ccc(OC)cc1-2
InChIInChI=1S/C14H15N3O4/c1-3-21-14(19)13-11-7-12(18)15-9-5-4-8(20-2)6-10(9)17(11)16-13/h4-6,16H,3,7H2,1-2H3,(H,15,18)
InChIKeySORIENPGJAZKQZ-UHFFFAOYSA-N
XLogP1.49
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate?
The IUPAC name of ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate (CID 166956303) is ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate?
The canonical SMILES for ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate is CCOC(=O)c1[nH]n2c1CC(=O)Nc1ccc(OC)cc1-2.
What is the InChIKey of ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate?
The InChIKey is SORIENPGJAZKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-14(19)13-11-7-12(18)15-9-5-4-8(20-2)6-10(9)17(11)16-13/h4-6,16H,3,7H2,1-2H3,(H,15,18).
What are the key properties of ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate?
ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methoxy-7-oxo-2,3,8-triazatricyclo[7.4.0.02,5]trideca-1(9),4,10,12-tetraene-4-carboxylate is sourced from PubChem (CID 166956303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).