3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one

C25H31N4O2+ — CID 7632354

IUPAC3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c30-24(28-17-15-27(16-18-28)19-21-9-3-1-4-10-21)13-5-2-8-14-29-20-26-23-12-7-6-11-22(23)25(29)31/h1,3-4,6-7,9-12,20H,2,5,8,13-19H2/p+1
InChIKeyZECHDJGZXVUXHZ-UHFFFAOYSA-O
MW419.55 g/mol
LogP1.88
Rot. Bonds8

About 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one

3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one (PubChem CID 7632354) has the molecular formula C25H31N4O2+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
PubChem CID7632354
Molecular FormulaC25H31N4O2+
Molecular Weight419.55 g/mol
Exact Mass419.24
IUPAC Name3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
SMILESO=C(CCCCCn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c30-24(28-17-15-27(16-18-28)19-21-9-3-1-4-10-21)13-5-2-8-14-29-20-26-23-12-7-6-11-22(23)25(29)31/h1,3-4,6-7,9-12,20H,2,5,8,13-19H2/p+1
InChIKeyZECHDJGZXVUXHZ-UHFFFAOYSA-O
XLogP1.88
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
CID 4911229
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642933
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 8642405
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]quinazolin-4-one
CID 2079949
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one?
The IUPAC name of 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one (CID 7632354) is 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one.
What is the SMILES notation for 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one?
The canonical SMILES for 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one is O=C(CCCCCn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one?
The InChIKey is ZECHDJGZXVUXHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N4O2/c30-24(28-17-15-27(16-18-28)19-21-9-3-1-4-10-21)13-5-2-8-14-29-20-26-23-12-7-6-11-22(23)25(29)31/h1,3-4,6-7,9-12,20H,2,5,8,13-19H2/p+1.
What are the key properties of 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one?
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one has a molecular weight of 419.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one is sourced from PubChem (CID 7632354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).