1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid

C26H33NO7 — CID 67597547

IUPAC1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CCc1cccnc1)COc1ccc(OCC23CCC(CC2)CC3)cc1
InChIInChI=1S/C24H31NO3.C2H2O4/c26-21(4-3-20-2-1-15-25-16-20)17-27-22-5-7-23(8-6-22)28-18-24-12-9-19(10-13-24)11-14-24;3-1(4)2(5)6/h1-2,5-8,15-16,19,21,26H,3-4,9-14,17-18H2;(H,3,4)(H,5,6)
InChIKeyYYYMPCAUKKLCJC-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.96
Rot. Bonds9

About 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid

1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid (PubChem CID 67597547) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid
PubChem CID67597547
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CCc1cccnc1)COc1ccc(OCC23CCC(CC2)CC3)cc1
InChIInChI=1S/C24H31NO3.C2H2O4/c26-21(4-3-20-2-1-15-25-16-20)17-27-22-5-7-23(8-6-22)28-18-24-12-9-19(10-13-24)11-14-24;3-1(4)2(5)6/h1-2,5-8,15-16,19,21,26H,3-4,9-14,17-18H2;(H,3,4)(H,5,6)
InChIKeyYYYMPCAUKKLCJC-UHFFFAOYSA-N
XLogP3.96
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(6-bromonaphthalen-2-yl)oxy-4-pyridin-3-ylbutan-2-ol
CID 70240277
4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1H-pyridin-2-one
CID 20637932
1-methoxy-4-pyridin-3-ylbutan-2-ol
CID 21334956
4-[4-[(2R)-2-hydroxy-4-pyridin-3-ylbutoxy]phenyl]-1-methylpyridin-2-one
CID 54376995
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-(4-cyclopropyloxyphenyl)-3-pyridin-3-ylpropan-1-ol
CID 105131471
(2R)-1-(2-chloro-4-phenylphenoxy)-4-pyridin-3-ylbutan-2-ol
CID 54290314
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-pyridin-3-ylpropanamide
CID 111102845
1-(propan-2-ylamino)-3-[4-[(2-pyridin-3-ylethylamino)methyl]phenoxy]propan-2-ol
CID 146141767
fluoro 5-hydroxy-7-pyridin-3-ylheptanoate
CID 174893409
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-pyridin-3-ylpropanamide
CID 110904510

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid?
The IUPAC name of 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid (CID 67597547) is 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid.
What is the SMILES notation for 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid?
The canonical SMILES for 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(CCc1cccnc1)COc1ccc(OCC23CCC(CC2)CC3)cc1.
What is the InChIKey of 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid?
The InChIKey is YYYMPCAUKKLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C2H2O4/c26-21(4-3-20-2-1-15-25-16-20)17-27-22-5-7-23(8-6-22)28-18-24-12-9-19(10-13-24)11-14-24;3-1(4)2(5)6/h1-2,5-8,15-16,19,21,26H,3-4,9-14,17-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid?
1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid has a molecular weight of 471.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenoxy]-4-pyridin-3-ylbutan-2-ol;oxalic acid is sourced from PubChem (CID 67597547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).