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1048039-15-1 | N-(1-adamantyl)-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
CAS No: 1048039-15-1 Catalog No: AG01FGAR MDL No:
Product Description
Catalog Number:
AG01FGAR
Chemical Name:
N-(1-adamantyl)-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
CAS Number:
1048039-15-1
Molecular Formula:
C31H36N2O2
Molecular Weight:
468.6297
IUPAC Name:
N-(1-adamantyl)-4-oxo-1-pentyl-6-phenylquinoline-3-carboxamide
InChI:
InChI=1S/C31H36N2O2/c1-2-3-7-12-33-20-27(30(35)32-31-17-21-13-22(18-31)15-23(14-21)19-31)29(34)26-16-25(10-11-28(26)33)24-8-5-4-6-9-24/h4-6,8-11,16,20-23H,2-3,7,12-15,17-19H2,1H3,(H,32,35)
InChI Key:
MSJISJDTJJYBFT-UHFFFAOYSA-N
SMILES:
CCCCCn1cc(C(=O)NC23CC4CC(C3)CC(C2)C4)c(=O)c2c1ccc(c2)c1ccccc1
Properties
Complexity:
800
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.278g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
468.641g/mol
Monoisotopic Mass:
468.278g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
49.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
Literature
| Title | Journal |
|---|---|
| Three-dimensional quantitative structure-selectivity relationships analysis guided rational design of a highly selective ligand for the cannabinoid receptor 2. | European journal of medicinal chemistry 20110201 |
| Investigations on the 4-quinolone-3-carboxylic acid motif. 2. Synthesis and structure-activity relationship of potent and selective cannabinoid-2 receptor agonists endowed with analgesic activity in vivo. | Journal of medicinal chemistry 20080828 |
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