ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate

C21H21N3O3 — CID 20779947

IUPACethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25)
InChIKeyKQDWABVCWKXSHQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate

ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate (PubChem CID 20779947) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
PubChem CID20779947
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Nameethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H21N3O3/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25)
InChIKeyKQDWABVCWKXSHQ-UHFFFAOYSA-N
XLogP2.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate?
The IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate (CID 20779947) is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate is CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate?
The InChIKey is KQDWABVCWKXSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate?
ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate is sourced from PubChem (CID 20779947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).