4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid

C22H16N4O3 — CID 10215925

IUPAC4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C#CCn4ccnc4)cc3c2=O)cc1
InChIInChI=1S/C22H16N4O3/c27-21-19-12-16(2-1-10-25-11-9-23-14-25)5-8-20(19)24-15-26(21)13-17-3-6-18(7-4-17)22(28)29/h3-9,11-12,14-15H,10,13H2,(H,28,29)
InChIKeyXOJGZFAHUIZIPI-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.39
Rot. Bonds4

About 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid

4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid (PubChem CID 10215925) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid
PubChem CID10215925
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(C#CCn4ccnc4)cc3c2=O)cc1
InChIInChI=1S/C22H16N4O3/c27-21-19-12-16(2-1-10-25-11-9-23-14-25)5-8-20(19)24-15-26(21)13-17-3-6-18(7-4-17)22(28)29/h3-9,11-12,14-15H,10,13H2,(H,28,29)
InChIKeyXOJGZFAHUIZIPI-UHFFFAOYSA-N
XLogP2.39
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]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-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid (CID 10215925) is 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3ccc(C#CCn4ccnc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid?
The InChIKey is XOJGZFAHUIZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-21-19-12-16(2-1-10-25-11-9-23-14-25)5-8-20(19)24-15-26(21)13-17-3-6-18(7-4-17)22(28)29/h3-9,11-12,14-15H,10,13H2,(H,28,29).
What are the key properties of 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid?
4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid has a molecular weight of 384.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-imidazol-1-ylprop-1-ynyl)-4-oxoquinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10215925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).