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

C25H33N3O4 — CID 18575649

IUPAC5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCCC1
InChIInChI=1S/C25H33N3O4/c29-23-16-22(18-27-14-12-26(13-15-27)17-21-8-4-3-5-9-21)31-19-24(23)32-20-25(30)28-10-6-1-2-7-11-28/h3-5,8-9,16,19H,1-2,6-7,10-15,17-18,20H2
InChIKeyUMYDCWJHIHWFPJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.74
Rot. Bonds7

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

5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one (PubChem CID 18575649) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
PubChem CID18575649
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
SMILESO=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCCC1
InChIInChI=1S/C25H33N3O4/c29-23-16-22(18-27-14-12-26(13-15-27)17-21-8-4-3-5-9-21)31-19-24(23)32-20-25(30)28-10-6-1-2-7-11-28/h3-5,8-9,16,19H,1-2,6-7,10-15,17-18,20H2
InChIKeyUMYDCWJHIHWFPJ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
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 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one (CID 18575649) is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one is O=C(COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one?
The InChIKey is UMYDCWJHIHWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c29-23-16-22(18-27-14-12-26(13-15-27)17-21-8-4-3-5-9-21)31-19-24(23)32-20-25(30)28-10-6-1-2-7-11-28/h3-5,8-9,16,19H,1-2,6-7,10-15,17-18,20H2.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one?
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one has a molecular weight of 439.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one is sourced from PubChem (CID 18575649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).