![CAS 67339-62-2 2-[2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHYL]-4,4-DIMETHYL-1,3-(2H,4H)-ISOQUINOLINDIONE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/67339-62-2.gif)
CAS RN: 67339-62-2
2-[2-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)ETHYL]-4,4-DIMETHYL-1,3-(2H,4H)-ISOQUINOLINDIONE DIHYDROCHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS67339-62-2
- Purity/Analytical Methods: >99.0%
67339-62-2 / 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
Basic Information
CAS
67339-62-2
Multi CAS
Yes
Molecular Formula
C24H29N3O3
Molecular Weight
407.500000
Exact Mass
407.220892
InChI
InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3
InChIKey
JFNKXGOEOQCXDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
117.16
TPSA
53.09
LogP / Solubility
WLOGP
2.78
MLOGP
2.47
XLogP3
3.4
Consensus LogP
2.88
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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