CAS RN: 1029008-71-6
1,7-Isoquinolinediamine, 3-(3-methoxyphenyl)-N7,N7-dimethyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250524 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1029008-71-6
- Purity/Analytical Methods: >99.0%
1029008-71-6 / 3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine
3-arylisoquinolinamine derivative | 1,7-Isoquinolinediamine, 3-(3-methoxyphenyl)-N7,N7-dimethyl- | 3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine
Basic Information
CAS
1029008-71-6
Multi CAS
No
Molecular Formula
C18H19N3O
Molecular Weight
293.400000
Exact Mass
293.152812
SMILES
CN(C)C1=CC2=C(N=C(C=C2C=C1)C3=CC(=CC=C3)OC)N
InChI
InChI=1S/C18H19N3O/c1-21(2)14-8-7-12-10-17(20-18(19)16(12)11-14)13-5-4-6-15(9-13)22-3/h4-11H,1-3H3,(H2,19,20)
InChIKey
SSNNAZIMPALQIR-UHFFFAOYSA-N
Synonyms
3-arylisoquinolinamine derivative
1,7-Isoquinolinediamine, 3-(3-methoxyphenyl)-N7,N7-dimethyl-
3-(3-methoxyphenyl)-7-N,7-N-dimethylisoquinoline-1,7-diamine
3-arylisoquinolinaminederivative
orb1710578
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
92.47
TPSA
51.38
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.5
Consensus LogP
3.4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
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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