2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one

C24H31N3O4 — CID 7292891

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCC1
InChIInChI=1S/C24H31N3O4/c28-22-15-21(30-18-23(22)31-19-24(29)27-9-5-2-6-10-27)17-26-13-11-25(12-14-26)16-20-7-3-1-4-8-20/h1,3-4,7-8,15,18H,2,5-6,9-14,16-17,19H2
InChIKeySHOLDGYGWQFGBQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.35
Rot. Bonds7

About 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one

2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one (PubChem CID 7292891) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
PubChem CID7292891
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCC1
InChIInChI=1S/C24H31N3O4/c28-22-15-21(30-18-23(22)31-19-24(29)27-9-5-2-6-10-27)17-26-13-11-25(12-14-26)16-20-7-3-1-4-8-20/h1,3-4,7-8,15,18H,2,5-6,9-14,16-17,19H2
InChIKeySHOLDGYGWQFGBQ-UHFFFAOYSA-N
XLogP2.35
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one with MolForge

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Related Compounds

5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-2-(piperidin-1-ylmethyl)pyran-4-one
CID 71703323
2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82063979
2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy-N-(2-phenylethyl)acetamide
CID 51043639
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-(morpholin-4-ylmethyl)-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]pyran-4-one
CID 71708802
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151972
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one (CID 7292891) is 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one is O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one?
The InChIKey is SHOLDGYGWQFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c28-22-15-21(30-18-23(22)31-19-24(29)27-9-5-2-6-10-27)17-26-13-11-25(12-14-26)16-20-7-3-1-4-8-20/h1,3-4,7-8,15,18H,2,5-6,9-14,16-17,19H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one?
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one has a molecular weight of 425.53 g/mol, XLogP of 2.35, 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-oxo-2-piperidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 7292891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).