CAS RN: 120693-49-4
(Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS120693-49-4
- Purity/Analytical Methods: >99.0%
120693-49-4 / 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one
RefChem:1055749 | 1-Methyl-2-((Z)-6-undecenyl)quinolin-4-one | (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one
Basic Information
CAS
120693-49-4
Multi CAS
Yes
Molecular Formula
C21H29NO
Molecular Weight
311.500000
Exact Mass
311.224915
SMILES
CCCC/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C
InChI
InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6-
InChIKey
ILAQTUNYLVMXNW-SREVYHEPSA-N
Synonyms
RefChem:1055749
1-Methyl-2-((Z)-6-undecenyl)quinolin-4-one
(Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one
1-Methyl-2-[(Z)-6-undecenyl]-4(1H)-quinolone
1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
100.03
TPSA
22
LogP / Solubility
WLOGP
5.39
MLOGP
4.75
XLogP3
6.3
Consensus LogP
5.48
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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