![CAS 1258639-06-3 1′-Boc-1,2-Dihydro-6-methoxy-2-oxo-spiro[3H-indole-3,4′-piperidine] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258639-06-3.gif)
CAS RN: 1258639-06-3
1′-Boc-1,2-Dihydro-6-methoxy-2-oxo-spiro[3H-indole-3,4′-piperidine]
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1258639-06-3
- Purity/Analytical Methods: >99.0%
1258639-06-3 / tert-butyl 6-methoxy-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
Basic Information
CAS
1258639-06-3
Multi CAS
No
Molecular Formula
C18H24N2O4
Molecular Weight
332.400000
Exact Mass
332.173607
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C3=C(C=C(C=C3)OC)NC2=O
InChI
InChI=1S/C18H24N2O4/c1-17(2,3)24-16(22)20-9-7-18(8-10-20)13-6-5-12(23-4)11-14(13)19-15(18)21/h5-6,11H,7-10H2,1-4H3,(H,19,21)
InChIKey
FYBAPTXYFURDAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.34
TPSA
67.87
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
2
Consensus LogP
2.5
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.68
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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