ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate

C22H24N4O3 — CID 20919363

IUPACethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cnn3c4c(cnc23)CCCCCC4)c1
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)15-9-7-10-17(12-15)25-21(27)18-14-24-26-19-11-6-4-3-5-8-16(19)13-23-20(18)26/h7,9-10,12-14H,2-6,8,11H2,1H3,(H,25,27)
InChIKeyAJQFLBRMQSCFSP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.82
Rot. Bonds4

About ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate

ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate (PubChem CID 20919363) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate
PubChem CID20919363
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cnn3c4c(cnc23)CCCCCC4)c1
InChIInChI=1S/C22H24N4O3/c1-2-29-22(28)15-9-7-10-17(12-15)25-21(27)18-14-24-26-19-11-6-4-3-5-8-16(19)13-23-20(18)26/h7,9-10,12-14H,2-6,8,11H2,1H3,(H,25,27)
InChIKeyAJQFLBRMQSCFSP-UHFFFAOYSA-N
XLogP3.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate (CID 20919363) is ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate is CCOC(=O)c1cccc(NC(=O)c2cnn3c4c(cnc23)CCCCCC4)c1.
What is the InChIKey of ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate?
The InChIKey is AJQFLBRMQSCFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-2-29-22(28)15-9-7-10-17(12-15)25-21(27)18-14-24-26-19-11-6-4-3-5-8-16(19)13-23-20(18)26/h7,9-10,12-14H,2-6,8,11H2,1H3,(H,25,27).
What are the key properties of ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate?
ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate has a molecular weight of 392.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carbonylamino)benzoate is sourced from PubChem (CID 20919363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).