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CAS 790265-55-3 N-(2-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetamide molecular structure lightbox
CAS RN: 790265-55-3

N-(2-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)acetamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250411 5mg In stock Shanghai Inquiry
  • Product code: LINN915549
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790265-55-3 / N-(2-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide

Standard CAS: 790265-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
790265-55-3
Multi CAS
No
Molecular Formula
C20H21N3O3
Molecular Weight
351.400000
Exact Mass
351.158292
InChI
InChI=1S/C20H21N3O3/c1-25-18-9-14-7-8-23(12-16(14)10-19(18)26-2)13-20(24)22-17-6-4-3-5-15(17)11-21/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,22,24)
InChIKey
BVOBTGNFTSKJMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.31
TPSA
74.59

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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