2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H20Cl2N2O4 — CID 130210204

IUPAC2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O4/c19-14-2-1-12(7-15(14)20)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-13(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2
InChIKeyGEVNGDXKTVHVOD-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.46
Rot. Bonds5

About 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 130210204) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID130210204
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O
InChIInChI=1S/C18H20Cl2N2O4/c19-14-2-1-12(7-15(14)20)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-13(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2
InChIKeyGEVNGDXKTVHVOD-UHFFFAOYSA-N
XLogP2.46
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 130210204) is 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1O.
What is the InChIKey of 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GEVNGDXKTVHVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c19-14-2-1-12(7-15(14)20)9-21-3-5-22(6-4-21)10-17-18(25)16(24)8-13(11-23)26-17/h1-2,7-8,23,25H,3-6,9-11H2.
What are the key properties of 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 399.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 130210204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).