ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate

C16H18N4O3 — CID 1375907

IUPACethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIInChI=1S/C16H18N4O3/c1-2-23-13(21)9-19-10-18-14-11(8-17)12-6-4-3-5-7-20(12)15(14)16(19)22/h10H,2-7,9H2,1H3
InChIKeyRYSXDBRGNJMEIE-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.36
Rot. Bonds3

About ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate

ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate (PubChem CID 1375907) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
PubChem CID1375907
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Nameethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIInChI=1S/C16H18N4O3/c1-2-23-13(21)9-19-10-18-14-11(8-17)12-6-4-3-5-7-20(12)15(14)16(19)22/h10H,2-7,9H2,1H3
InChIKeyRYSXDBRGNJMEIE-UHFFFAOYSA-N
XLogP1.36
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate?
The IUPAC name of ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate (CID 1375907) is ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate.
What is the SMILES notation for ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate?
The canonical SMILES for ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate is CCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3.
What is the InChIKey of ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate?
The InChIKey is RYSXDBRGNJMEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-23-13(21)9-19-10-18-14-11(8-17)12-6-4-3-5-7-20(12)15(14)16(19)22/h10H,2-7,9H2,1H3.
What are the key properties of ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate?
ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate has a molecular weight of 314.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate is sourced from PubChem (CID 1375907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).