[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate

C29H31N3O5 — CID 69494254

IUPAC[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc(CN3CCC(N4C(=O)OCC4c4ccccc4)CC3)c(C)n2)cc1
InChIInChI=1S/C29H31N3O5/c1-20-23(8-13-28(30-20)37-26-11-9-25(10-12-26)36-21(2)33)18-31-16-14-24(15-17-31)32-27(19-35-29(32)34)22-6-4-3-5-7-22/h3-13,24,27H,14-19H2,1-2H3
InChIKeyUFRUGYQYINQILP-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.27
Rot. Bonds7

About [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate

[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate (PubChem CID 69494254) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate
PubChem CID69494254
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc(CN3CCC(N4C(=O)OCC4c4ccccc4)CC3)c(C)n2)cc1
InChIInChI=1S/C29H31N3O5/c1-20-23(8-13-28(30-20)37-26-11-9-25(10-12-26)36-21(2)33)18-31-16-14-24(15-17-31)32-27(19-35-29(32)34)22-6-4-3-5-7-22/h3-13,24,27H,14-19H2,1-2H3
InChIKeyUFRUGYQYINQILP-UHFFFAOYSA-N
XLogP5.27
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate?
The IUPAC name of [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate (CID 69494254) is [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate.
What is the SMILES notation for [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate?
The canonical SMILES for [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate is CC(=O)Oc1ccc(Oc2ccc(CN3CCC(N4C(=O)OCC4c4ccccc4)CC3)c(C)n2)cc1.
What is the InChIKey of [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate?
The InChIKey is UFRUGYQYINQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-20-23(8-13-28(30-20)37-26-11-9-25(10-12-26)36-21(2)33)18-31-16-14-24(15-17-31)32-27(19-35-29(32)34)22-6-4-3-5-7-22/h3-13,24,27H,14-19H2,1-2H3.
What are the key properties of [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate?
[4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate has a molecular weight of 501.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-methyl-5-[[4-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]phenyl] acetate is sourced from PubChem (CID 69494254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).