4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid

C26H36N2O7 — CID 59786080

IUPAC4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCC(O)CC5)c34)CC2)CCOCC1
InChIInChI=1S/C26H36N2O7/c29-19-4-6-20(7-5-19)34-21-2-1-3-22-23(21)24(27-35-22)33-16-18-8-12-28(13-9-18)17-26(25(30)31)10-14-32-15-11-26/h1-3,18-20,29H,4-17H2,(H,30,31)
InChIKeyPJMZTKNOHCMSIX-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.48
Rot. Bonds8

About 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid

4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 59786080) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID59786080
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCC(O)CC5)c34)CC2)CCOCC1
InChIInChI=1S/C26H36N2O7/c29-19-4-6-20(7-5-19)34-21-2-1-3-22-23(21)24(27-35-22)33-16-18-8-12-28(13-9-18)17-26(25(30)31)10-14-32-15-11-26/h1-3,18-20,29H,4-17H2,(H,30,31)
InChIKeyPJMZTKNOHCMSIX-UHFFFAOYSA-N
XLogP3.48
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[4-[(4-cyclopentyloxy-1,2-benzoxazol-3-yl)oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 59786093
1-[[4-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 69319320
1-[[4-[[4-(cyclobutylmethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 59786095
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
CID 163694328
4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid
CID 69318661
3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
CID 175044260
4-[2-[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxane-4-carboxylic acid;4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 87823125
[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate
CID 90339853
4-[[4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69322250
4-[[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-ium-1-yl]methyl]oxan-4-ol
CID 163694327
4-[[4-[(1-methoxycarbonylcyclopentyl)methoxy]-1,2-benzoxazol-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 90340097
4-[(4-fluoro-1,2-benzoxazol-3-yl)oxymethyl]piperidine-1-carboxylic acid
CID 123461122

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid (CID 59786080) is 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(CN2CCC(COc3noc4cccc(OC5CCC(O)CC5)c34)CC2)CCOCC1.
What is the InChIKey of 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is PJMZTKNOHCMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7/c29-19-4-6-20(7-5-19)34-21-2-1-3-22-23(21)24(27-35-22)33-16-18-8-12-28(13-9-18)17-26(25(30)31)10-14-32-15-11-26/h1-3,18-20,29H,4-17H2,(H,30,31).
What are the key properties of 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-hydroxycyclohexyl)oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 59786080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).