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CAS 1248622-41-4 N1-(4-Methoxybenzyl)-N7,N7-diMethyl-3-M-tolylisoquinoline-1,7-diaMine molecular structure lightbox
CAS RN: 1248622-41-4

N1-(4-Methoxybenzyl)-N7,N7-diMethyl-3-M-tolylisoquinoline-1,7-diaMine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1248622-41-4
  • Purity/Analytical Methods: >99.0%
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1248622-41-4 / 1-N-[(4-methoxyphenyl)methyl]-7-N,7-N-dimethyl-3-(3-methylphenyl)isoquinoline-1,7-diamine

Standard CAS: 1248622-41-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248622-41-4
Multi CAS
No
Molecular Formula
C26H27N3O
Molecular Weight
397.500000
Exact Mass
397.215412
SMILES
CC1=CC(=CC=C1)C2=NC(=C3C=C(C=CC3=C2)N(C)C)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C26H27N3O/c1-18-6-5-7-21(14-18)25-15-20-10-11-22(29(2)3)16-24(20)26(28-25)27-17-19-8-12-23(30-4)13-9-19/h5-16H,17H2,1-4H3,(H,27,28)
InChIKey
TZPJOBZNMIFLFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
126.56
TPSA
37.39

LogP / Solubility

WLOGP
5.9
MLOGP
5.21
XLogP3
6
Consensus LogP
5.7
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.96

Drug-likeness / Medicinal Chemistry

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

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