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

C17H27N3O3 — CID 71591112

IUPAC3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(C3CCN(C)CC3)CC2)o1
InChIInChI=1S/C17H27N3O3/c1-13-11-15(21)17(22)16(23-13)12-19-7-9-20(10-8-19)14-3-5-18(2)6-4-14/h11,14,22H,3-10,12H2,1-2H3
InChIKeyCFMRMRRDQVSFGE-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.87
Rot. Bonds3

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

3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 71591112) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID71591112
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(C3CCN(C)CC3)CC2)o1
InChIInChI=1S/C17H27N3O3/c1-13-11-15(21)17(22)16(23-13)12-19-7-9-20(10-8-19)14-3-5-18(2)6-4-14/h11,14,22H,3-10,12H2,1-2H3
InChIKeyCFMRMRRDQVSFGE-UHFFFAOYSA-N
XLogP0.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one (CID 71591112) is 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(C3CCN(C)CC3)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is CFMRMRRDQVSFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-11-15(21)17(22)16(23-13)12-19-7-9-20(10-8-19)14-3-5-18(2)6-4-14/h11,14,22H,3-10,12H2,1-2H3.
What are the key properties of 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 321.42 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 71591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).