3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one

C18H22N4O3 — CID 56809684

IUPAC3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
SMILESCC(=O)N1CCN(C(=O)CCCn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C18H22N4O3/c1-14(23)20-9-11-21(12-10-20)17(24)7-4-8-22-13-19-16-6-3-2-5-15(16)18(22)25/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyHCUISJKXBXOAQU-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.87
Rot. Bonds4

About 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one

3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one (PubChem CID 56809684) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
PubChem CID56809684
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
SMILESCC(=O)N1CCN(C(=O)CCCn2cnc3ccccc3c2=O)CC1
InChIInChI=1S/C18H22N4O3/c1-14(23)20-9-11-21(12-10-20)17(24)7-4-8-22-13-19-16-6-3-2-5-15(16)18(22)25/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyHCUISJKXBXOAQU-UHFFFAOYSA-N
XLogP0.87
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
CID 39226517
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 35383754
3-[4-oxo-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 30874398
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one?
The IUPAC name of 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one (CID 56809684) is 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one is CC(=O)N1CCN(C(=O)CCCn2cnc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one?
The InChIKey is HCUISJKXBXOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-14(23)20-9-11-21(12-10-20)17(24)7-4-8-22-13-19-16-6-3-2-5-15(16)18(22)25/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one?
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one has a molecular weight of 342.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one is sourced from PubChem (CID 56809684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).