![CAS 189745-70-8 (8α,9R)-(8”α,9”R)-9,9”-[(2,5-diphenyl-4,6-pyriMidinediyl)bis(oxy)]bis[6′-Methoxy-Cinchonan molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/189745-70-8.gif)
CAS RN: 189745-70-8
(8α,9R)-(8”α,9”R)-9,9”-[(2,5-diphenyl-4,6-pyriMidinediyl)bis(oxy)]bis[6′-Methoxy-Cinchonan
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251208 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189745-70-8
- Purity/Analytical Methods: >99.0%
189745-70-8 / 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
Basic Information
CAS
189745-70-8
Multi CAS
No
Molecular Formula
C56H56N6O4
Molecular Weight
877.100000
Exact Mass
876.436304
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)OC5=C(C(=NC(=N5)C6=CC=CC=C6)O[C@@H]([C@@H]7C[C@@H]8CCN7C[C@@H]8C=C)C9=C1C=C(C=CC1=NC=C9)OC)C1=CC=CC=C1
InChI
InChI=1S/C56H56N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h5-22,25-26,31-32,35-36,39-40,49-50,52-53H,1-2,23-24,27-30,33-34H2,3-4H3/t35-,36-,39-,40-,49-,50-,52+,53+/m0/s1
InChIKey
KLZPTMFWYYUEKH-CVCJRGCISA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
38
Fraction Csp3
0.32
Rotatable bonds
14
H-bond acceptors
10
Molar refractivity
259.78
TPSA
94.96
LogP / Solubility
WLOGP
10.96
MLOGP
9.72
XLogP3
10.7
Consensus LogP
10.46
Log S (ESOL)
-11.68
Class (ESOL)
Insoluble
Log S (Ali)
-14.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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