5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one

C28H34N2O6 — CID 159049369

IUPAC5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CNCC(O)C2)ccc2c1COC2=O.Cc1c(C2CNCC(O)C2)ccc2c1COC2=O
InChIInChI=1S/2C14H17NO3/c2*1-8-11(9-4-10(16)6-15-5-9)2-3-12-13(8)7-18-14(12)17/h2*2-3,9-10,15-16H,4-7H2,1H3
InChIKeyJXBMOQBZXYUUNX-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.21
Rot. Bonds2

About 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one

5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one (PubChem CID 159049369) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
PubChem CID159049369
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C2CNCC(O)C2)ccc2c1COC2=O.Cc1c(C2CNCC(O)C2)ccc2c1COC2=O
InChIInChI=1S/2C14H17NO3/c2*1-8-11(9-4-10(16)6-15-5-9)2-3-12-13(8)7-18-14(12)17/h2*2-3,9-10,15-16H,4-7H2,1H3
InChIKeyJXBMOQBZXYUUNX-UHFFFAOYSA-N
XLogP2.21
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-5-[(2R)-6-methylmorpholin-2-yl]-3H-2-benzofuran-1-one
CID 137351137
5-[(2R,6R)-6-(hydroxymethyl)piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351197
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-4-yl] N-methylcarbamate
CID 137350947
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
5-(3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-d][1,4]diazepin-3-yl)-4-methyl-3H-2-benzofuran-1-one
CID 90247546
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017

Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one (CID 159049369) is 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one is Cc1c(C2CNCC(O)C2)ccc2c1COC2=O.Cc1c(C2CNCC(O)C2)ccc2c1COC2=O.
What is the InChIKey of 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JXBMOQBZXYUUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17NO3/c2*1-8-11(9-4-10(16)6-15-5-9)2-3-12-13(8)7-18-14(12)17/h2*2-3,9-10,15-16H,4-7H2,1H3.
What are the key properties of 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one?
5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 494.59 g/mol, XLogP of 2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxypiperidin-3-yl)-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 159049369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).