[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate

C25H28N2O7 — CID 19746138

IUPAC[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate
SMILESCOc1ccc(N2CC(CN3CCC(OC(C)=O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIInChI=1S/C25H28N2O7/c1-17(28)34-25(18-3-8-22-23(13-18)32-16-31-22)9-11-26(12-10-25)14-21-15-27(24(29)33-21)19-4-6-20(30-2)7-5-19/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyQBTJVJIDQXKIOI-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.30
Rot. Bonds6

About [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate

[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate (PubChem CID 19746138) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate
PubChem CID19746138
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate
SMILESCOc1ccc(N2CC(CN3CCC(OC(C)=O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1
InChIInChI=1S/C25H28N2O7/c1-17(28)34-25(18-3-8-22-23(13-18)32-16-31-22)9-11-26(12-10-25)14-21-15-27(24(29)33-21)19-4-6-20(30-2)7-5-19/h3-8,13,21H,9-12,14-16H2,1-2H3
InChIKeyQBTJVJIDQXKIOI-UHFFFAOYSA-N
XLogP3.30
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 66694734
[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 15034740
5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 19746121
3-(4-chlorophenyl)-5-[[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 14368962
3-(3,4-dimethoxyphenyl)-5-[[4-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 67904464
N-[4-[1-[[(5S)-3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]-N-methylacetamide;hydrochloride
CID 139652790
5-[[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]methyl]-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 15158332
N-[4-[1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]sulfanylphenyl]acetamide
CID 57143499
N-[4-[1-[[(5S)-3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]oxyphenyl]-2-methylpropanamide
CID 54016016
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 23030047
(5R)-3-(4H-1,4-benzoxazin-6-yl)-5-[[4-hydroxy-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 150982931
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-methylpropanamide
CID 16921301

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate (CID 19746138) is [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate is COc1ccc(N2CC(CN3CCC(OC(C)=O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate?
The InChIKey is QBTJVJIDQXKIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-17(28)34-25(18-3-8-22-23(13-18)32-16-31-22)9-11-26(12-10-25)14-21-15-27(24(29)33-21)19-4-6-20(30-2)7-5-19/h3-8,13,21H,9-12,14-16H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate?
[4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate has a molecular weight of 468.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-1-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl] acetate is sourced from PubChem (CID 19746138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).