2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid

C17H17N3O4 — CID 140504253

IUPAC2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid
SMILESCC(C)C1(C)N=C(C2=Nc3ccccc3C(=O)C2C(=O)O)NC1=O
InChIInChI=1S/C17H17N3O4/c1-8(2)17(3)16(24)19-14(20-17)12-11(15(22)23)13(21)9-6-4-5-7-10(9)18-12/h4-8,11H,1-3H3,(H,22,23)(H,19,20,24)
InChIKeyVXOSPSXBUPXYNZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.60
Rot. Bonds3

About 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid (PubChem CID 140504253) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid
PubChem CID140504253
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid
SMILESCC(C)C1(C)N=C(C2=Nc3ccccc3C(=O)C2C(=O)O)NC1=O
InChIInChI=1S/C17H17N3O4/c1-8(2)17(3)16(24)19-14(20-17)12-11(15(22)23)13(21)9-6-4-5-7-10(9)18-12/h4-8,11H,1-3H3,(H,22,23)(H,19,20,24)
InChIKeyVXOSPSXBUPXYNZ-UHFFFAOYSA-N
XLogP1.60
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid (CID 140504253) is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid is CC(C)C1(C)N=C(C2=Nc3ccccc3C(=O)C2C(=O)O)NC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
The InChIKey is VXOSPSXBUPXYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-8(2)17(3)16(24)19-14(20-17)12-11(15(22)23)13(21)9-6-4-5-7-10(9)18-12/h4-8,11H,1-3H3,(H,22,23)(H,19,20,24).
What are the key properties of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid?
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-4-oxo-3H-quinoline-3-carboxylic acid is sourced from PubChem (CID 140504253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).