![CAS 1217531-04-8 2′-Benzyl-1′-oxo-1′,4′-dihydro-2’H-spiro[cyclo-pentane-1,3′-isoquinoline]-4′-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB52556562.gif)
CAS RN: 1217531-04-8
2′-Benzyl-1′-oxo-1′,4′-dihydro-2’H-spiro[cyclo-pentane-1,3′-isoquinoline]-4′-carboxylic acid
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.20260108 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1217531-04-8
- Purity/Analytical Methods: >99.0%
1217531-04-8 / 2-benzyl-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
Basic Information
CAS
1217531-04-8
Multi CAS
No
Molecular Formula
C21H21NO3
Molecular Weight
335.400000
Exact Mass
335.152144
SMILES
C1CCC2(C1)C(C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25)
InChIKey
MOWXAAQSBVCOGG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.33
TPSA
57.61
LogP / Solubility
WLOGP
3.82
MLOGP
3.38
XLogP3
3.2
Consensus LogP
3.47
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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