2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one

C23H30ClN3O3 — CID 139559753

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C23H30ClN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2
InChIKeyGNGBYNSJMJLCNZ-UHFFFAOYSA-N
MW431.96 g/mol
LogP3.30
Rot. Bonds6

About 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (PubChem CID 139559753) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
PubChem CID139559753
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C23H30ClN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2
InChIKeyGNGBYNSJMJLCNZ-UHFFFAOYSA-N
XLogP3.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (CID 139559753) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is O=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The InChIKey is GNGBYNSJMJLCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c24-19-6-4-18(5-7-19)15-26-10-12-27(13-11-26)17-22-23(29)21(28)14-20(30-22)16-25-8-2-1-3-9-25/h4-7,14,29H,1-3,8-13,15-17H2.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one has a molecular weight of 431.96 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139559753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).