ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate

C14H15N3O4 — CID 154209762

IUPACethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate
SMILESCCOC(=O)c1oc2c(cnc3n[nH]c(C)c32)c1OCC
InChIInChI=1S/C14H15N3O4/c1-4-19-11-8-6-15-13-9(7(3)16-17-13)10(8)21-12(11)14(18)20-5-2/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyTVFHDWJEVKZZTE-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.59
Rot. Bonds4

About ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate

ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate (PubChem CID 154209762) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate
PubChem CID154209762
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate
SMILESCCOC(=O)c1oc2c(cnc3n[nH]c(C)c32)c1OCC
InChIInChI=1S/C14H15N3O4/c1-4-19-11-8-6-15-13-9(7(3)16-17-13)10(8)21-12(11)14(18)20-5-2/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyTVFHDWJEVKZZTE-UHFFFAOYSA-N
XLogP2.59
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate?
The IUPAC name of ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate (CID 154209762) is ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate is CCOC(=O)c1oc2c(cnc3n[nH]c(C)c32)c1OCC.
What is the InChIKey of ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate?
The InChIKey is TVFHDWJEVKZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-19-11-8-6-15-13-9(7(3)16-17-13)10(8)21-12(11)14(18)20-5-2/h6H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate?
ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-12-methyl-3-oxa-8,10,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,9-pentaene-4-carboxylate is sourced from PubChem (CID 154209762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).