3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

C46H60N8O8 — CID 69043460

IUPAC3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
SMILESCCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1.CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1
InChIInChI=1S/2C23H30N4O4/c2*1-6-15-9-16(8-14(3)21(15)30-13-19(29)12-28)22-25-23(31-26-22)17-10-18(7-2)24-20(11-17)27(4)5/h2*8-11,19,28-29H,6-7,12-13H2,1-5H3
InChIKeyQZIFKMFDBOSHIM-UHFFFAOYSA-N
MW853.03 g/mol
LogP6.06
Rot. Bonds18

About 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol (PubChem CID 69043460) has the molecular formula C46H60N8O8 and a molecular weight of 853.03 g/mol. Its IUPAC name is 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
PubChem CID69043460
Molecular FormulaC46H60N8O8
Molecular Weight853.03 g/mol
Exact Mass852.45
IUPAC Name3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
SMILESCCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1.CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1
InChIInChI=1S/2C23H30N4O4/c2*1-6-15-9-16(8-14(3)21(15)30-13-19(29)12-28)22-25-23(31-26-22)17-10-18(7-2)24-20(11-17)27(4)5/h2*8-11,19,28-29H,6-7,12-13H2,1-5H3
InChIKeyQZIFKMFDBOSHIM-UHFFFAOYSA-N
XLogP6.06
TPSA209.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

3-[4-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 59272939
(2R)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68555501
3-[2-chloro-4-[5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68551053
(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
CID 68763893
3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68762745
N-[3-[2-ethyl-4-[3-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25031864
(4S)-5-[2-ethyl-4-[5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2,4-dihydroxypentanamide
CID 140546391
3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
CID 68555668
1-amino-3-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 59234765
N-[(2R)-3-[4-[3-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25070174
N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 66932184
2-[4-[5-[2-(diethylamino)-6-methyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]ethanol
CID 68578477

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol (CID 69043460) is 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol is CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1.CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CO)c(CC)c3)no2)cc(N(C)C)n1.
What is the InChIKey of 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol?
The InChIKey is QZIFKMFDBOSHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N4O4/c2*1-6-15-9-16(8-14(3)21(15)30-13-19(29)12-28)22-25-23(31-26-22)17-10-18(7-2)24-20(11-17)27(4)5/h2*8-11,19,28-29H,6-7,12-13H2,1-5H3.
What are the key properties of 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol?
3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol has a molecular weight of 853.03 g/mol, XLogP of 6.06, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[2-(dimethylamino)-6-ethyl-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 69043460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).