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

C18H22N2O3 — CID 71590993

IUPAC3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C18H22N2O3/c1-13-5-3-4-6-15(13)20-9-7-19(8-10-20)12-17-18(22)16(21)11-14(2)23-17/h3-6,11,22H,7-10,12H2,1-2H3
InChIKeyPMKKLQWUTJEMJH-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.28
Rot. Bonds3

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

3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 71590993) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID71590993
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccccc3C)CC2)o1
InChIInChI=1S/C18H22N2O3/c1-13-5-3-4-6-15(13)20-9-7-19(8-10-20)12-17-18(22)16(21)11-14(2)23-17/h3-6,11,22H,7-10,12H2,1-2H3
InChIKeyPMKKLQWUTJEMJH-UHFFFAOYSA-N
XLogP2.28
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
CID 73348956
2-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 53368786
3-hydroxy-6-methyl-2-[(4-propylpiperidin-1-yl)methyl]pyran-4-one
CID 71591033
3-hydroxy-2-(morpholin-4-ylmethyl)-6-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 91640157
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-methylphenyl)piperazine
CID 4997131
7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 18086300
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
1,3-dimethyl-6-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyrimidine-2,4-dione
CID 18129466
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 785695
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
1-(2-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine;dihydrobromide
CID 142643740
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one (CID 71590993) is 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccccc3C)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is PMKKLQWUTJEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-5-3-4-6-15(13)20-9-7-19(8-10-20)12-17-18(22)16(21)11-14(2)23-17/h3-6,11,22H,7-10,12H2,1-2H3.
What are the key properties of 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 314.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 71590993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).