(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane

C24H29NO3 — CID 145960466

IUPAC(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1[C@@H](C2)OC[C@H]3COCC(O3)(C4=CC=CC=C4)C5=CC=CC=C5
InChIInChI=1S/C24H29NO3/c1-3-7-20(8-4-1)24(21-9-5-2-6-10-21)18-26-16-22(28-24)17-27-23-15-25-13-11-19(23)12-14-25/h1-10,19,22-23H,11-18H2/t22-,23-/m1/s1
InChIKeyHTYJHPPHBQRXGX-DHIUTWEWSA-N
MW379.50 g/mol
LogP3.30
Rot. Bonds5

About (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane

(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 145960466) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID145960466
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane
SMILESC1CN2CCC1[C@@H](C2)OC[C@H]3COCC(O3)(C4=CC=CC=C4)C5=CC=CC=C5
InChIInChI=1S/C24H29NO3/c1-3-7-20(8-4-1)24(21-9-5-2-6-10-21)18-26-16-22(28-24)17-27-23-15-25-13-11-19(23)12-14-25/h1-10,19,22-23H,11-18H2/t22-,23-/m1/s1
InChIKeyHTYJHPPHBQRXGX-DHIUTWEWSA-N
XLogP3.30
TPSA30.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity474

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

Umeclidinium bromide
CID 11519069
Umeclidinium
CID 11519070
Bencycloquidium bromide
CID 11531643
2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
(R)-3-(3-methoxyquinuclidin-3-yl)-1,1-diphenylprop-2-yn-1-ol
CID 10291366
2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10341570
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
1-(2-{[(4-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11519317
1-(2-{[(3-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11533794
2-Benzhydryl-3-(3-iodo-5-methyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797422
(6,6-Diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
CID 42596928
[1-[2-[(3-Methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 42626018

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane (CID 145960466) is (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane is C1CN2CCC1[C@@H](C2)OC[C@H]3COCC(O3)(C4=CC=CC=C4)C5=CC=CC=C5.
What is the InChIKey of (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is HTYJHPPHBQRXGX-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H29NO3/c1-3-7-20(8-4-1)24(21-9-5-2-6-10-21)18-26-16-22(28-24)17-27-23-15-25-13-11-19(23)12-14-25/h1-10,19,22-23H,11-18H2/t22-,23-/m1/s1.
What are the key properties of (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane?
(3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 379.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 145960466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).