propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate

C23H22N2O5 — CID 54676175

IUPACpropyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1
InChIInChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27)
InChIKeyRDNFLBBBUYNDFP-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.47
Rot. Bonds5

About propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate

propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate (PubChem CID 54676175) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate
PubChem CID54676175
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namepropyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1
InChIInChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27)
InChIKeyRDNFLBBBUYNDFP-UHFFFAOYSA-N
XLogP3.47
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate (CID 54676175) is propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)cc1.
What is the InChIKey of propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate?
The InChIKey is RDNFLBBBUYNDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27).
What are the key properties of propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate?
propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 54676175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).