3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid

C22H20N4O3 — CID 56807072

IUPAC3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nn3c(CCC(=O)O)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-13(2)14-7-9-15(10-8-14)20-22(29)24-21-16-5-3-4-6-17(16)23-18(26(21)25-20)11-12-19(27)28/h3-10,13H,11-12H2,1-2H3,(H,27,28)
InChIKeyGNBRUOVDAHEJAP-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.45
Rot. Bonds5

About 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid

3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid (PubChem CID 56807072) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
PubChem CID56807072
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid
SMILESCC(C)c1ccc(-c2nn3c(CCC(=O)O)nc4ccccc4c3nc2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-13(2)14-7-9-15(10-8-14)20-22(29)24-21-16-5-3-4-6-17(16)23-18(26(21)25-20)11-12-19(27)28/h3-10,13H,11-12H2,1-2H3,(H,27,28)
InChIKeyGNBRUOVDAHEJAP-UHFFFAOYSA-N
XLogP3.45
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The IUPAC name of 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid (CID 56807072) is 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid is CC(C)c1ccc(-c2nn3c(CCC(=O)O)nc4ccccc4c3nc2=O)cc1.
What is the InChIKey of 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
The InChIKey is GNBRUOVDAHEJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13(2)14-7-9-15(10-8-14)20-22(29)24-21-16-5-3-4-6-17(16)23-18(26(21)25-20)11-12-19(27)28/h3-10,13H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid?
3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(4-propan-2-ylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid is sourced from PubChem (CID 56807072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).