2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one

C25H33N3O4 — CID 18575655

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
SMILESCC1CCN(C(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)CC1
InChIInChI=1S/C25H33N3O4/c1-20-7-9-28(10-8-20)25(30)19-32-24-18-31-22(15-23(24)29)17-27-13-11-26(12-14-27)16-21-5-3-2-4-6-21/h2-6,15,18,20H,7-14,16-17,19H2,1H3
InChIKeyBAMGLCVETGFANY-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.59
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one (PubChem CID 18575655) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
PubChem CID18575655
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
SMILESCC1CCN(C(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)CC1
InChIInChI=1S/C25H33N3O4/c1-20-7-9-28(10-8-20)25(30)19-32-24-18-31-22(15-23(24)29)17-27-13-11-26(12-14-27)16-21-5-3-2-4-6-21/h2-6,15,18,20H,7-14,16-17,19H2,1H3
InChIKeyBAMGLCVETGFANY-UHFFFAOYSA-N
XLogP2.59
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one (CID 18575655) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one is CC1CCN(C(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one?
The InChIKey is BAMGLCVETGFANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-20-7-9-28(10-8-20)25(30)19-32-24-18-31-22(15-23(24)29)17-27-13-11-26(12-14-27)16-21-5-3-2-4-6-21/h2-6,15,18,20H,7-14,16-17,19H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one has a molecular weight of 439.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 18575655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).