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CAS 372523-75-6 (2S)-1-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanonehydrochloride molecular structure lightbox
CAS RN: 372523-75-6

(2S)-1-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanonehydrochloride

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Batchno.20251121 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS372523-75-6
  • Purity/Analytical Methods: >99.0%
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372523-75-6 / (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one

Standard CAS: 372523-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
372523-75-6
Multi CAS
Yes
Molecular Formula
C23H31N3O3
Molecular Weight
397.500000
Exact Mass
397.236542
InChI
InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
InChIKey
COFVZFLCAOUMJT-OAQYLSRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.99
TPSA
63.69

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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