1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one

C26H29N3O4 — CID 56761874

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
SMILESO=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c30-19-23-15-24(31)25(33-20-22-9-5-2-6-10-22)17-29(23)18-26(32)28-13-11-27(12-14-28)16-21-7-3-1-4-8-21/h1-10,15,17,30H,11-14,16,18-20H2
InChIKeyBZHJYGHEMPMLCH-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one (PubChem CID 56761874) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
PubChem CID56761874
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
SMILESO=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O4/c30-19-23-15-24(31)25(33-20-22-9-5-2-6-10-22)17-29(23)18-26(32)28-13-11-27(12-14-28)16-21-7-3-1-4-8-21/h1-10,15,17,30H,11-14,16,18-20H2
InChIKeyBZHJYGHEMPMLCH-UHFFFAOYSA-N
XLogP2.26
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-methoxypyridin-4-one
CID 53367911
2-[2-(hydroxymethyl)-4-oxo-5-phenylmethoxy-1-pyridinyl]-N-(pyridin-3-ylmethyl)acetamide
CID 53367991
2-[2-(hydroxymethyl)-4-oxo-5-phenylmethoxy-1-pyridinyl]-N-(1,3-thiazol-2-yl)acetamide
CID 53369854
1-(2-amino-3-methylbutyl)-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one
CID 155679765
2-(hydroxymethyl)-1-(2-hydroxy-4-phenylbutyl)-5-phenylmethoxypyridin-4-one
CID 140931594
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-bromoquinolin-4-one
CID 100737310

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one (CID 56761874) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one is O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one?
The InChIKey is BZHJYGHEMPMLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-19-23-15-24(31)25(33-20-22-9-5-2-6-10-22)17-29(23)18-26(32)28-13-11-27(12-14-28)16-21-7-3-1-4-8-21/h1-10,15,17,30H,11-14,16,18-20H2.
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one has a molecular weight of 447.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-5-phenylmethoxypyridin-4-one is sourced from PubChem (CID 56761874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).