5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C21H13N3O2 — CID 50942529

IUPAC5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIInChI=1S/C21H13N3O2/c1-2-13-4-3-5-15(10-13)23-20-17-8-9-22-12-18(17)16-7-6-14(21(25)26)11-19(16)24-20/h1,3-12H,(H,23,24)(H,25,26)
InChIKeyOHDIEDKKBOQSGF-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.21
Rot. Bonds3

About 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50942529) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50942529
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIInChI=1S/C21H13N3O2/c1-2-13-4-3-5-15(10-13)23-20-17-8-9-22-12-18(17)16-7-6-14(21(25)26)11-19(16)24-20/h1,3-12H,(H,23,24)(H,25,26)
InChIKeyOHDIEDKKBOQSGF-UHFFFAOYSA-N
XLogP4.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic 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 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50942529) is 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1.
What is the InChIKey of 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is OHDIEDKKBOQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c1-2-13-4-3-5-15(10-13)23-20-17-8-9-22-12-18(17)16-7-6-14(21(25)26)11-19(16)24-20/h1,3-12H,(H,23,24)(H,25,26).
What are the key properties of 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50942529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).