![CAS 1450841-27-6 2,6-Bis[(2S,5S)-4,4-diphenyl-1-aza-3-oxabicyclo[3.3.0]octan-2-yl]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b4228-jpgcontextbwfzdgvyfhjvb3r8mzkwmdr8aw1hz2uvanblz3xondevagyzlzg5mjkwndaynjkzndivqjqymjguanbnfdayzdrhnzc3ntfjmtu1mti3mwe3ndixnze5ngvlzda2ntc2nmrlzjqyzwu1zjvhnwqzoguzzgm3otllowq4zmu.jpeg)
CAS RN: 1450841-27-6
2,6-Bis[(2S,5S)-4,4-diphenyl-1-aza-3-oxabicyclo[3.3.0]octan-2-yl]pyridine
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: ICTB4228
- Purity/Analytical Methods: >90.0%(HPLC)
1450841-27-6 / (3S,7aS)-3-[6-[(3S,7aS)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-3-yl]-2-pyridinyl]-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
Basic Information
CAS
1450841-27-6
Multi CAS
No
Molecular Formula
C41H39N3O2
Molecular Weight
605.800000
Exact Mass
605.304228
SMILES
C1C[C@H]2C(O[C@H](N2C1)C3=NC(=CC=C3)[C@H]4N5CCC[C@H]5C(O4)(C6=CC=CC=C6)C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C41H39N3O2/c1-5-16-30(17-6-1)40(31-18-7-2-8-19-31)36-26-14-28-43(36)38(45-40)34-24-13-25-35(42-34)39-44-29-15-27-37(44)41(46-39,32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-13,16-25,36-39H,14-15,26-29H2/t36-,37-,38-,39-/m0/s1
InChIKey
UFOJHPHCTXHMFQ-GTKRZRNESA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
30
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
178.67
TPSA
37.83
LogP / Solubility
WLOGP
7.96
MLOGP
7.05
XLogP3
7.2
Consensus LogP
7.4
Log S (ESOL)
-8.69
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9
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