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CAS 214487-30-6 3-Quinolinecarbonitrile, 4-chloro-6-Methoxy-7-[3-(4-Morpholinyl)propoxy]- molecular structure lightbox
CAS RN: 214487-30-6

3-Quinolinecarbonitrile, 4-chloro-6-Methoxy-7-[3-(4-Morpholinyl)propoxy]-

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Batchno.20260206 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS214487-30-6
  • Purity/Analytical Methods: >99.0%
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214487-30-6 / 4-chloro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

Standard CAS: 214487-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214487-30-6
Multi CAS
No
Molecular Formula
C18H20ClN3O3
Molecular Weight
361.800000
Exact Mass
361.119319
SMILES
COC1=C(C=C2C(=C1)C(=C(C=N2)C#N)Cl)OCCCN3CCOCC3
InChI
InChI=1S/C18H20ClN3O3/c1-23-16-9-14-15(21-12-13(11-20)18(14)19)10-17(16)25-6-2-3-22-4-7-24-8-5-22/h9-10,12H,2-8H2,1H3
InChIKey
PKRCOKRBEJMDCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
95.39
TPSA
67.61

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2.5
Consensus LogP
2.64
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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