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

C19H12N4O3 — CID 57399667

IUPAC5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESNC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C19H12N4O3/c20-18(24)11-3-1-2-10(6-11)16-17-14(8-21-9-22-17)13-5-4-12(19(25)26)7-15(13)23-16/h1-9H,(H2,20,24)(H,25,26)
InChIKeyWRIRTVYNDFTPPB-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.64
Rot. Bonds3

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

5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 57399667) has the molecular formula C19H12N4O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID57399667
Molecular FormulaC19H12N4O3
Molecular Weight344.33 g/mol
Exact Mass344.09
IUPAC Name5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESNC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIInChI=1S/C19H12N4O3/c20-18(24)11-3-1-2-10(6-11)16-17-14(8-21-9-22-17)13-5-4-12(19(25)26)7-15(13)23-16/h1-9H,(H2,20,24)(H,25,26)
InChIKeyWRIRTVYNDFTPPB-UHFFFAOYSA-N
XLogP2.64
TPSA119.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 57399667) is 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is NC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1.
What is the InChIKey of 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is WRIRTVYNDFTPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3/c20-18(24)11-3-1-2-10(6-11)16-17-14(8-21-9-22-17)13-5-4-12(19(25)26)7-15(13)23-16/h1-9H,(H2,20,24)(H,25,26).
What are the key properties of 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 57399667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).