1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol

C29H33NO2 — CID 134499833

IUPAC1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol
SMILESOC(C(c1ccccc1)c1ccccc1)C(OCc1ccccc1)C12CCN(CC1)CC2
InChIInChI=1S/C29H33NO2/c31-27(26(24-12-6-2-7-13-24)25-14-8-3-9-15-25)28(32-22-23-10-4-1-5-11-23)29-16-19-30(20-17-29)21-18-29/h1-15,26-28,31H,16-22H2
InChIKeyYSANJYLFQLKSOO-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.25
Rot. Bonds8

About 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol

1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol (PubChem CID 134499833) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol
PubChem CID134499833
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol
SMILESOC(C(c1ccccc1)c1ccccc1)C(OCc1ccccc1)C12CCN(CC1)CC2
InChIInChI=1S/C29H33NO2/c31-27(26(24-12-6-2-7-13-24)25-14-8-3-9-15-25)28(32-22-23-10-4-1-5-11-23)29-16-19-30(20-17-29)21-18-29/h1-15,26-28,31H,16-22H2
InChIKeyYSANJYLFQLKSOO-UHFFFAOYSA-N
XLogP5.25
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-4-yl)-1,1-diphenyl-2-phenylmethoxypropan-1-ol
CID 174188222
benzhydryloxymethylbenzene
CID 11437288
phenyl-[4-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl]methanol
CID 177244910
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
1-phenylmethoxy-1-pyrrolidin-1-ylpropan-2-ol
CID 67938820
2-phenyl-2-phenylmethoxyacetaldehyde
CID 11117750
cyclohexyl(phenylmethoxy)methanol
CID 54334195
(2S,3R)-2-amino-1-(4,4-difluoropiperidin-1-yl)-3-phenylmethoxybutan-1-one
CID 164604922
(1S)-2-amino-1-phenylmethoxyethanol
CID 153447781
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
2-methyl-4-phenylmethoxyhexane-1,3,5-triol
CID 123316682
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol (CID 134499833) is 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol is OC(C(c1ccccc1)c1ccccc1)C(OCc1ccccc1)C12CCN(CC1)CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol?
The InChIKey is YSANJYLFQLKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c31-27(26(24-12-6-2-7-13-24)25-14-8-3-9-15-25)28(32-22-23-10-4-1-5-11-23)29-16-19-30(20-17-29)21-18-29/h1-15,26-28,31H,16-22H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol?
1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol has a molecular weight of 427.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-4-yl)-3,3-diphenyl-1-phenylmethoxypropan-2-ol is sourced from PubChem (CID 134499833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).