![CAS 1217531-62-8 2′-(2-Methoxyethyl)-1′-oxo-1′,4′-dihydro-2’H-spiro-[cyclopentane-1,3′-isoquinoline]-4′-carboxylic molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32686889.gif)
CAS RN: 1217531-62-8
2′-(2-Methoxyethyl)-1′-oxo-1′,4′-dihydro-2’H-spiro-[cyclopentane-1,3′-isoquinoline]-4′-carboxylic
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250320 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1217531-62-8
- Purity/Analytical Methods: >99.0%
1217531-62-8 / 2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
Basic Information
CAS
1217531-62-8
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
SMILES
COCCN1C(=O)C2=CC=CC=C2C(C13CCCC3)C(=O)O
InChI
InChI=1S/C17H21NO4/c1-22-11-10-18-15(19)13-7-3-2-6-12(13)14(16(20)21)17(18)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,20,21)
InChIKey
NQJLEFPWJXQZDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.93
TPSA
66.84
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
1.6
Consensus LogP
1.96
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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