![CAS 15142-87-7 2H-spiro[isoquinoline-1,4′-piperidine]-3(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/15142-87-7.gif)
CAS RN: 15142-87-7
2H-spiro[isoquinoline-1,4′-piperidine]-3(4H)-one
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS15142-87-7
- Purity/Analytical Methods: >99.0%
15142-87-7 / spiro[2,4-dihydroisoquinoline-1,4'-piperidine]-3-one
Basic Information
CAS
15142-87-7
Multi CAS
No
Molecular Formula
C13H16N2O
Molecular Weight
216.280000
Exact Mass
216.126263
SMILES
C1CNCCC12C3=CC=CC=C3CC(=O)N2
InChI
InChI=1S/C13H16N2O/c16-12-9-10-3-1-2-4-11(10)13(15-12)5-7-14-8-6-13/h1-4,14H,5-9H2,(H,15,16)
InChIKey
HPLNLUQJIUYDSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.07
TPSA
41.13
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
