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CAS 102421-42-1 yuanamide molecular structure lightbox
CAS RN: 102421-42-1

yuanamide

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Batchno.20250114 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS102421-42-1
  • Purity/Analytical Methods: >99.0%
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102421-42-1 / 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

RefChem:1059267 | 2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydro-8H-dibenzo(a,g)quinolizine-8-one | 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-8-one

Standard CAS: 102421-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102421-42-1
Multi CAS
No
Molecular Formula
C22H23NO5
Molecular Weight
381.400000
Exact Mass
381.157623
SMILES
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC
InChI
InChI=1S/C22H23NO5/c1-12-14-6-7-16(25-2)21(28-5)19(14)22(24)23-9-8-13-10-17(26-3)18(27-4)11-15(13)20(12)23/h6-7,10-11H,8-9H2,1-5H3
InChIKey
YCRTZNIBHAKZMT-UHFFFAOYSA-N
Synonyms
RefChem:1059267 2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydro-8H-dibenzo(a,g)quinolizine-8-one 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-8-one yuanamide orb1296898

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
108.29
TPSA
58.92

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
3
Consensus LogP
3.24
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

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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