5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C19H11N5O2 — CID 25002772

IUPAC5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESN#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C19H11N5O2/c20-8-11-2-1-3-13(6-11)23-18-17-15(9-21-10-22-17)14-5-4-12(19(25)26)7-16(14)24-18/h1-7,9-10H,(H,23,24)(H,25,26)
InChIKeyKLQAXJLRZBEXQO-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.49
Rot. Bonds3

About 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 25002772) has the molecular formula C19H11N5O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID25002772
Molecular FormulaC19H11N5O2
Molecular Weight341.33 g/mol
Exact Mass341.09
IUPAC Name5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESN#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C19H11N5O2/c20-8-11-2-1-3-13(6-11)23-18-17-15(9-21-10-22-17)14-5-4-12(19(25)26)7-16(14)24-18/h1-7,9-10H,(H,23,24)(H,25,26)
InChIKeyKLQAXJLRZBEXQO-UHFFFAOYSA-N
XLogP3.49
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-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-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 25002772) is 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.
What is the InChIKey of 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is KLQAXJLRZBEXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5O2/c20-8-11-2-1-3-13(6-11)23-18-17-15(9-21-10-22-17)14-5-4-12(19(25)26)7-16(14)24-18/h1-7,9-10H,(H,23,24)(H,25,26).
What are the key properties of 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 25002772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).