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CAS 215802-15-6 1H-Indole-2-carboxamide, N-[trans-4-[2-(7-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]- molecular structure lightbox
CAS RN: 215802-15-6

1H-Indole-2-carboxamide, N-[trans-4-[2-(7-cyano-3,4-dihydro-2(1H)-isoquinolinyl)ethyl]cyclohexyl]-

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Batchno.20250205 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS215802-15-6
  • Purity/Analytical Methods: >99.0%
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215802-15-6 / N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide

Standard CAS: 215802-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215802-15-6
Multi CAS
No
Molecular Formula
C27H30N4O
Molecular Weight
426.600000
Exact Mass
426.241962
SMILES
C1CC(CCC1CCN2CCC3=C(C2)C=C(C=C3)C#N)NC(=O)C4=CC5=CC=CC=C5N4
InChI
InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)
InChIKey
JGLGOAQPUQITLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
126.27
TPSA
71.92

LogP / Solubility

WLOGP
4.78
MLOGP
4.23
XLogP3
4.8
Consensus LogP
4.6
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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