1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile

C22H33N3O4 — CID 72910907

IUPAC1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1
InChIInChI=1S/C22H33N3O4/c1-28-21-2-3-22(18(12-21)14-24-8-4-17(13-23)5-9-24)29-16-20(27)15-25-10-6-19(26)7-11-25/h2-3,12,17,19-20,26-27H,4-11,14-16H2,1H3
InChIKeyDXKWDVZDIBKOMF-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.63
Rot. Bonds8

About 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile

1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile (PubChem CID 72910907) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
PubChem CID72910907
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(OCC(O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1
InChIInChI=1S/C22H33N3O4/c1-28-21-2-3-22(18(12-21)14-24-8-4-17(13-23)5-9-24)29-16-20(27)15-25-10-6-19(26)7-11-25/h2-3,12,17,19-20,26-27H,4-11,14-16H2,1H3
InChIKeyDXKWDVZDIBKOMF-UHFFFAOYSA-N
XLogP1.63
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[(2S)-3-[2-[[cyclohexyl(methyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25294395
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272514
1-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272513
1-[(2R)-2-hydroxy-3-[4-methoxy-2-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42525570
1-[(2R)-3-[2-[[cyclohexyl(prop-2-ynyl)amino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25386401
1-[(2S)-2-hydroxy-3-[4-methoxy-2-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42239961
1-[2-hydroxy-3-[4-methoxy-2-[(2-propan-2-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45250857
1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
CID 175643732
1-[(2S)-3-[2-[[(5-chlorothiophen-2-yl)methylamino]methyl]-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 42215859

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile (CID 72910907) is 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile is COc1ccc(OCC(O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1.
What is the InChIKey of 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is DXKWDVZDIBKOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-28-21-2-3-22(18(12-21)14-24-8-4-17(13-23)5-9-24)29-16-20(27)15-25-10-6-19(26)7-11-25/h2-3,12,17,19-20,26-27H,4-11,14-16H2,1H3.
What are the key properties of 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile?
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 403.52 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 72910907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).