2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid

C17H13N5O3 — CID 43864567

IUPAC2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C17H13N5O3/c23-15-12-9-18-17-19-10-20-22(17)13(12)6-7-21(15)14(16(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,14H,8H2,(H,24,25)
InChIKeyYBXQAUCXYLOAQF-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.31
Rot. Bonds4

About 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid

2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid (PubChem CID 43864567) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid
PubChem CID43864567
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C17H13N5O3/c23-15-12-9-18-17-19-10-20-22(17)13(12)6-7-21(15)14(16(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,14H,8H2,(H,24,25)
InChIKeyYBXQAUCXYLOAQF-UHFFFAOYSA-N
XLogP1.31
TPSA102.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid (CID 43864567) is 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)n1ccc2c(cnc3ncnn32)c1=O.
What is the InChIKey of 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid?
The InChIKey is YBXQAUCXYLOAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-15-12-9-18-17-19-10-20-22(17)13(12)6-7-21(15)14(16(24)25)8-11-4-2-1-3-5-11/h1-7,9-10,14H,8H2,(H,24,25).
What are the key properties of 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid?
2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid has a molecular weight of 335.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 43864567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).