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CAS 2097541-17-6 Benzamide, 2-(diphenylphosphino)-N-[(8α,9R)-6′-methoxycinchonan-9-yl]- molecular structure lightbox
CAS RN: 2097541-17-6

Benzamide, 2-(diphenylphosphino)-N-[(8α,9R)-6′-methoxycinchonan-9-yl]-

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  • Product code: starshine_CAS2097541-17-6
  • Purity/Analytical Methods: >99.0%
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2097541-17-6 / 2-diphenylphosphanyl-N-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide

Standard CAS: 2097541-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097541-17-6
Multi CAS
No
Molecular Formula
C39H38N3O2P
Molecular Weight
611.700000
Exact Mass
611.270164
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NC(=O)C5=CC=CC=C5P(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C39H38N3O2P/c1-3-27-26-42-23-21-28(27)24-36(42)38(32-20-22-40-35-19-18-29(44-2)25-34(32)35)41-39(43)33-16-10-11-17-37(33)45(30-12-6-4-7-13-30)31-14-8-5-9-15-31/h3-20,22,25,27-28,36,38H,1,21,23-24,26H2,2H3,(H,41,43)/t27-,28-,36-,38+/m0/s1
InChIKey
AXFIWPFNGAOZKQ-MFZXWPQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
28
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
185.42
TPSA
54.46

LogP / Solubility

WLOGP
6.37
MLOGP
5.65
XLogP3
7.2
Consensus LogP
6.41
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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