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

C19H17N3O3 — CID 20779878

IUPAC4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C19H17N3O3/c23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25)
InChIKeyBJWKJAGXXUWBJS-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.26
Rot. Bonds4

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

4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid (PubChem CID 20779878) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
PubChem CID20779878
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C19H17N3O3/c23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25)
InChIKeyBJWKJAGXXUWBJS-UHFFFAOYSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid (CID 20779878) is 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid is O=C(O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?
The InChIKey is BJWKJAGXXUWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18-14-2-1-3-15-17(14)22(11-10-20-18)16(21-15)9-6-12-4-7-13(8-5-12)19(24)25/h1-5,7-8H,6,9-11H2,(H,20,23)(H,24,25).
What are the key properties of 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid?
4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 20779878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).