(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol

C26H44N2O4 — CID 124721948

IUPAC(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C26H44N2O4/c1-19-7-5-8-20(2)27(19)15-23(29)17-31-25-11-13-26(14-12-25)32-18-24(30)16-28-21(3)9-6-10-22(28)4/h11-14,19-24,29-30H,5-10,15-18H2,1-4H3/t19-,20+,21-,22+,23-,24-/m0/s1
InChIKeyODYINPFMZIJYIN-DSWIYJMJSA-N
MW448.65 g/mol
LogP3.69
Rot. Bonds10

About (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol

(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 124721948) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID124721948
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C26H44N2O4/c1-19-7-5-8-20(2)27(19)15-23(29)17-31-25-11-13-26(14-12-25)32-18-24(30)16-28-21(3)9-6-10-22(28)4/h11-14,19-24,29-30H,5-10,15-18H2,1-4H3/t19-,20+,21-,22+,23-,24-/m0/s1
InChIKeyODYINPFMZIJYIN-DSWIYJMJSA-N
XLogP3.69
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065291
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 3615080
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6559964
1-(4-cyclohexylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798569
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 3412059
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 34065973
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6544613
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 124721948) is (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol is C[C@@H]1CCC[C@H](C)N1C[C@H](O)COc1ccc(OC[C@@H](O)CN2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is ODYINPFMZIJYIN-DSWIYJMJSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-19-7-5-8-20(2)27(19)15-23(29)17-31-25-11-13-26(14-12-25)32-18-24(30)16-28-21(3)9-6-10-22(28)4/h11-14,19-24,29-30H,5-10,15-18H2,1-4H3/t19-,20+,21-,22+,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol?
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 448.65 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 124721948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).