![CAS 1217512-27-0 2′-Cyclopentyl-1′-oxo-1′,4′-dihydro-2’H-spiro[cycl ohexane-1,3′-isoquinoline]-4′-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12555239.gif)
CAS RN: 1217512-27-0
2′-Cyclopentyl-1′-oxo-1′,4′-dihydro-2’H-spiro[cycl ohexane-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.20251101 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1217512-27-0
- Purity/Analytical Methods: >99.0%
1217512-27-0 / 2-cyclopentyl-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxylic acid
Basic Information
CAS
1217512-27-0
Multi CAS
No
Molecular Formula
C20H25NO3
Molecular Weight
327.400000
Exact Mass
327.183444
SMILES
C1CCC2(CC1)C(C3=CC=CC=C3C(=O)N2C4CCCC4)C(=O)O
InChI
InChI=1S/C20H25NO3/c22-18-16-11-5-4-10-15(16)17(19(23)24)20(12-6-1-7-13-20)21(18)14-8-2-3-9-14/h4-5,10-11,14,17H,1-3,6-9,12-13H2,(H,23,24)
InChIKey
ANKIAATVFMALOB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.06
TPSA
57.61
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
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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