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CAS 57452-32-1 rac-1,2,3,6,7,11b-Hexahydro-2-[(4-oxocyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one molecular structure lightbox
CAS RN: 57452-32-1

rac-1,2,3,6,7,11b-Hexahydro-2-[(4-oxocyclohexyl)carbonyl]-4H-pyrazino[2,1-a]isoquinolin-4-one

  • Product code: SSC-165609
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 57452-32-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

57452-32-1 / 2-(4-oxocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

Standard CAS: 57452-32-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57452-32-1
Multi CAS
No
Molecular Formula
C19H22N2O3
Molecular Weight
326.400000
Exact Mass
326.163043
InChI
InChI=1S/C19H22N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14,17H,5-12H2
InChIKey
HNIDYTQURQDBHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
88.15
TPSA
57.69

LogP / Solubility

WLOGP
1.71
MLOGP
1.52
XLogP3
0.7
Consensus LogP
1.31
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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