2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C24H24N4O3 — CID 138543043

IUPAC2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24N4O3/c1-24(2,31)12-11-17-7-9-18(10-8-17)22(30)27-13-15-28(16-14-27)23-25-20-6-4-3-5-19(20)21(29)26-23/h3-10,31H,13-16H2,1-2H3,(H,25,26,29)
InChIKeyJDSAEEKRGCZPQU-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.01
Rot. Bonds2

About 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543043) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543043
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24N4O3/c1-24(2,31)12-11-17-7-9-18(10-8-17)22(30)27-13-15-28(16-14-27)23-25-20-6-4-3-5-19(20)21(29)26-23/h3-10,31H,13-16H2,1-2H3,(H,25,26,29)
InChIKeyJDSAEEKRGCZPQU-UHFFFAOYSA-N
XLogP2.01
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

6H-Pyrimido(2,1-b)quinazolin-6-one, 1,2,3,4-tetrahydro-
CID 209367
4(1H)-Quinazolinone, 2-(4-methyl-1-piperazinyl)-
CID 135399236
3-amino-1-(4-methylphenyl)-1H-[1,3,5]triazino[1,2-a]quinazolin-6-ol
CID 4859633
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429226
3-Benzyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
CID 5307901
N-ethyl-4-methyl-3-[6-(4-methyl-piperazin-1-yl)-4-oxo-4H-quinazolin-3-yl]benzamide
CID 15951509
2-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)piperidin-1-yl)quinazolin-4(3H)-one
CID 135529346
Centpiperalone
CID 135449338
3-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-4(3H)-quinazolinone
CID 1071260
N~1~-benzyl-N~1~-methyl-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3242457
3-Benzyl-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]quinazolin-4-one
CID 9550997
3-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)quinazolin-4(3H)-one
CID 44436303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543043) is 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is JDSAEEKRGCZPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2,31)12-11-17-7-9-18(10-8-17)22(30)27-13-15-28(16-14-27)23-25-20-6-4-3-5-19(20)21(29)26-23/h3-10,31H,13-16H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 416.48 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).