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CAS 125273-88-3 2-(N-FORMYLHEXAHYDROHIPPUROYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE molecular structure lightbox
CAS RN: 125273-88-3

2-(N-FORMYLHEXAHYDROHIPPUROYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125273-88-3
  • Purity/Analytical Methods: >99.0%
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125273-88-3 / N-formyl-N-[2-oxo-2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]cyclohexanecarboxamide

Standard CAS: 125273-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125273-88-3
Multi CAS
No
Molecular Formula
C19H22N2O4
Molecular Weight
342.400000
Exact Mass
342.157957
SMILES
C1CCC(CC1)C(=O)N(CC(=O)N2CCC3=CC=CC=C3C2=O)C=O
InChI
InChI=1S/C19H22N2O4/c22-13-20(18(24)15-7-2-1-3-8-15)12-17(23)21-11-10-14-6-4-5-9-16(14)19(21)25/h4-6,9,13,15H,1-3,7-8,10-12H2
InChIKey
RPNVVNYKJLHAFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.54
TPSA
74.76

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
2.6
Consensus LogP
1.99
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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