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

C15H16N4O3 — CID 755499

IUPACmethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
SMILESCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIInChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3
InChIKeyWKXPCJKIDNWPNF-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.97
Rot. Bonds2

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

methyl 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 755499) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 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 Namemethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
PubChem CID755499
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate
SMILESCOC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
InChIInChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3
InChIKeyWKXPCJKIDNWPNF-UHFFFAOYSA-N
XLogP0.97
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate (CID 755499) is methyl 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 methyl 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 methyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate is COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3.
What is the InChIKey of methyl 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 WKXPCJKIDNWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3.
What are the key properties of methyl 2-(8-cyano-3-oxo-1,4,6-triazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-trien-4-yl)acetate?
methyl 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 300.32 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 755499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).