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CAS 816463-40-8 tert-butyl (1-(2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-yl)carbamate molecular structure lightbox
CAS RN: 816463-40-8

tert-butyl (1-(2-(5-((3-methyloxetan-3-yl)methoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-yl)carbamate

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  • Product code: starshine_CAS816463-40-8
  • Purity/Analytical Methods: >99.0%
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816463-40-8 / tert-butyl N-[1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]carbamate

Standard CAS: 816463-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
816463-40-8
Multi CAS
No
Molecular Formula
C31H37N5O4
Molecular Weight
543.700000
Exact Mass
543.284555
InChI
InChI=1S/C31H37N5O4/c1-30(2,3)40-29(37)33-22-12-14-35(15-13-22)26-7-5-6-21-8-11-27(34-28(21)26)36-20-32-24-16-23(9-10-25(24)36)39-19-31(4)17-38-18-31/h5-11,16,20,22H,12-15,17-19H2,1-4H3,(H,33,37)
InChIKey
XTEISTUNIRPWMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
19
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
155.4
TPSA
90.74

LogP / Solubility

WLOGP
5.48
MLOGP
4.87
XLogP3
5.3
Consensus LogP
5.22
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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