6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

C18H20Cl2N2O3 — CID 73347429

IUPAC6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2
InChIKeyGPBZQQRBHHEYPX-UHFFFAOYSA-N
MW383.28 g/mol
LogP3.06
Rot. Bonds5

About 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 73347429) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID73347429
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Name6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2
InChIKeyGPBZQQRBHHEYPX-UHFFFAOYSA-N
XLogP3.06
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 46912218
6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
6-(Chloromethyl)-2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933338
6-(Chloromethyl)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
6-(Chloromethyl)-3-hydroxy-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 72194355
6-(Chloromethyl)-2-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73352038
2-[[4-[(3,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 130210204
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
6-(Chloromethyl)-2-[[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]methyl]-3-hydroxy-pyran-4-one
CID 46933339
6-(chloromethyl)-2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-hydroxypyran-4-one
CID 71654948
2-[(4-Benzylpiperazin-1-yl)methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 73354993
6-(Chloromethyl)-3-hydroxy-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354994

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 73347429) is 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is GPBZQQRBHHEYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c19-10-15-9-16(23)18(24)17(25-15)12-22-7-5-21(6-8-22)11-13-1-3-14(20)4-2-13/h1-4,9,24H,5-8,10-12H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 383.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 73347429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).