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CAS 168899-60-3 N-(TERT-BUTYL)DECAHYDROISOQUINOLINE-3-CARBOXAMIDE molecular structure lightbox
CAS RN: 168899-60-3

N-(TERT-BUTYL)DECAHYDROISOQUINOLINE-3-CARBOXAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS168899-60-3
  • Purity/Analytical Methods: >99.0%
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168899-60-3 / N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide

Standard CAS: 168899-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168899-60-3
Multi CAS
No
Molecular Formula
C14H26N2O
Molecular Weight
238.370000
Exact Mass
238.204513
SMILES
CC(C)(C)NC(=O)C1CC2CCCCC2CN1
InChI
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)
InChIKey
UPZBXVBPICTBDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.75
TPSA
41.13

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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