4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol

C26H38N2O6 — CID 163694328

IUPAC4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
SMILESCC1(O)CCC(Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)CC1
InChIInChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3
InChIKeyJVPXTARHLIQYRF-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.53
Rot. Bonds7

About 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol

4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol (PubChem CID 163694328) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
PubChem CID163694328
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
SMILESCC1(O)CCC(Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)CC1
InChIInChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3
InChIKeyJVPXTARHLIQYRF-UHFFFAOYSA-N
XLogP3.53
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol (CID 163694328) is 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol is CC1(O)CCC(Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)CC1.
What is the InChIKey of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
The InChIKey is JVPXTARHLIQYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-25(29)9-5-20(6-10-25)33-21-3-2-4-22-23(21)24(27-34-22)32-17-19-7-13-28(14-8-19)18-26(30)11-15-31-16-12-26/h2-4,19-20,29-30H,5-18H2,1H3.
What are the key properties of 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol?
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol has a molecular weight of 474.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 163694328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).