3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one

C24H27ClN4O2 — CID 39337926

IUPAC3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O2/c25-19-9-11-20(12-10-19)27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-18-26-22-7-4-3-6-21(22)24(29)31/h3-4,6-7,9-12,18H,1-2,5,8,13-17H2
InChIKeyNXBOYSTUNZCIHK-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.96
Rot. Bonds7

About 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one

3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one (PubChem CID 39337926) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
PubChem CID39337926
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O2/c25-19-9-11-20(12-10-19)27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-18-26-22-7-4-3-6-21(22)24(29)31/h3-4,6-7,9-12,18H,1-2,5,8,13-17H2
InChIKeyNXBOYSTUNZCIHK-UHFFFAOYSA-N
XLogP3.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[4-(5-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 122355430
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 60556980
4-chloro-1-[4-(4-chlorophenyl)piperazin-1-yl]butan-1-one
CID 4159401
6-chloro-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]quinazolin-4-one
CID 134005488
3-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90506363

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one?
The IUPAC name of 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one (CID 39337926) is 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one.
What is the SMILES notation for 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one?
The canonical SMILES for 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one is O=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one?
The InChIKey is NXBOYSTUNZCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c25-19-9-11-20(12-10-19)27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-18-26-22-7-4-3-6-21(22)24(29)31/h3-4,6-7,9-12,18H,1-2,5,8,13-17H2.
What are the key properties of 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one?
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one has a molecular weight of 438.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one is sourced from PubChem (CID 39337926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).