1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one

C28H34N2O4 — CID 132767606

IUPAC1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one
SMILESCc1ccc(=O)n(CCCOc2ccc(CN3CCCC(O)(COc4ccccc4)C3)cc2)c1
InChIInChI=1S/C28H34N2O4/c1-23-9-14-27(31)30(19-23)17-6-18-33-26-12-10-24(11-13-26)20-29-16-5-15-28(32,21-29)22-34-25-7-3-2-4-8-25/h2-4,7-14,19,32H,5-6,15-18,20-22H2,1H3
InChIKeyVJDRAULSEMVJQS-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.03
Rot. Bonds10

About 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one

1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one (PubChem CID 132767606) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one
PubChem CID132767606
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one
SMILESCc1ccc(=O)n(CCCOc2ccc(CN3CCCC(O)(COc4ccccc4)C3)cc2)c1
InChIInChI=1S/C28H34N2O4/c1-23-9-14-27(31)30(19-23)17-6-18-33-26-12-10-24(11-13-26)20-29-16-5-15-28(32,21-29)22-34-25-7-3-2-4-8-25/h2-4,7-14,19,32H,5-6,15-18,20-22H2,1H3
InChIKeyVJDRAULSEMVJQS-UHFFFAOYSA-N
XLogP4.03
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(phenoxymethyl)-1-[[4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-3-ol
CID 132772135
1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]-4-[(4-methylphenoxy)methyl]azepan-4-ol
CID 132767617
3-[3-[4-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 132768784
1-[3-[3-[[4-hydroxy-4-[(4-methylphenoxy)methyl]azepan-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767717
1-[[3-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3-(phenoxymethyl)piperidin-3-ol
CID 132766921
4-[(4-methylphenoxy)methyl]-1-[[3-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132767629
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351
4-[(2,4-dimethylphenoxy)methyl]-1-[[4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]azepan-4-ol
CID 132768033
3-(phenoxymethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
CID 132776861
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(3-methylpyrazol-1-yl)ethoxy]phenyl]methyl]piperidin-3-ol
CID 132768212
3-[(2-chloro-5-methylphenoxy)methyl]-1-[[3-methoxy-4-[3-(2-methylimidazol-1-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 132768866
1-[3-[3-[[6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-oxazepan-4-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132767785

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one?
The IUPAC name of 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one (CID 132767606) is 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one?
The canonical SMILES for 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one is Cc1ccc(=O)n(CCCOc2ccc(CN3CCCC(O)(COc4ccccc4)C3)cc2)c1.
What is the InChIKey of 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one?
The InChIKey is VJDRAULSEMVJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-23-9-14-27(31)30(19-23)17-6-18-33-26-12-10-24(11-13-26)20-29-16-5-15-28(32,21-29)22-34-25-7-3-2-4-8-25/h2-4,7-14,19,32H,5-6,15-18,20-22H2,1H3.
What are the key properties of 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one?
1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one has a molecular weight of 462.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-hydroxy-3-(phenoxymethyl)piperidin-1-yl]methyl]phenoxy]propyl]-5-methylpyridin-2-one is sourced from PubChem (CID 132767606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).