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

C24H33N3O3 — CID 139572899

IUPAC3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCCCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-19-5-7-20(8-6-19)16-26-11-13-27(14-12-26)18-23-24(29)22(28)15-21(30-23)17-25-9-3-2-4-10-25/h5-8,15,29H,2-4,9-14,16-18H2,1H3
InChIKeyUXBPIBWNRWAEHN-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.96
Rot. Bonds6

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

3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one (PubChem CID 139572899) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one
PubChem CID139572899
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESCc1ccc(CN2CCN(Cc3oc(CN4CCCCC4)cc(=O)c3O)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-19-5-7-20(8-6-19)16-26-11-13-27(14-12-26)18-23-24(29)22(28)15-21(30-23)17-25-9-3-2-4-10-25/h5-8,15,29H,2-4,9-14,16-18H2,1H3
InChIKeyUXBPIBWNRWAEHN-UHFFFAOYSA-N
XLogP2.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one with MolForge

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478119
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)-3-hydroxy-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 71661059
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-((4-benzylpiperidin-1-yl)methyl)-3-hydroxy-6-methyl-4H-pyran-4-one
CID 53367935
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
6-(Chloromethyl)-3-hydroxy-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]pyran-4-one
CID 73354995
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 171356226
2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-oxo-2-(piperidin-1-yl)ethoxy]-4H-pyran-4-one
CID 7292891
2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4H-pyran-4-one
CID 18575655

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one (CID 139572899) is 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one is Cc1ccc(CN2CCN(Cc3oc(CN4CCCCC4)cc(=O)c3O)CC2)cc1.
What is the InChIKey of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one?
The InChIKey is UXBPIBWNRWAEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-19-5-7-20(8-6-19)16-26-11-13-27(14-12-26)18-23-24(29)22(28)15-21(30-23)17-25-9-3-2-4-10-25/h5-8,15,29H,2-4,9-14,16-18H2,1H3.
What are the key properties of 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one?
3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one has a molecular weight of 411.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(piperidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).