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Home > Quinoline > 112575-49-2
112575-49-2 | Benzamide, 4-methyl-N-[3-(2-pyridinyl)-1-isoquinolinyl]-
CAS No: 112575-49-2 Catalog No: AG00826N MDL No:
Product Description
Catalog Number:
AG00826N
Chemical Name:
Benzamide, 4-methyl-N-[3-(2-pyridinyl)-1-isoquinolinyl]-
CAS Number:
112575-49-2
Molecular Formula:
C22H17N3O
Molecular Weight:
339.3899
IUPAC Name:
4-methyl-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
InChI:
InChI=1S/C22H17N3O/c1-15-9-11-16(12-10-15)22(26)25-21-18-7-3-2-6-17(18)14-20(24-21)19-8-4-5-13-23-19/h2-14H,1H3,(H,24,25,26)
InChI Key:
XKGYBIWGVCSKAC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)Nc1nc(cc2c1cccc2)c1ccccn1
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.137g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
339.398g/mol
Monoisotopic Mass:
339.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Pharmacophore based receptor modeling: the case of adenosine A3 receptor antagonists. An approach to the optimization of protein models. | Journal of medicinal chemistry 20060713 |
| A novel class of adenosine A3 receptor ligands. 2. Structure affinity profile of a series of isoquinoline and quinazoline compounds. | Journal of medicinal chemistry 19981008 |
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