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1449413-05-1 | 1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-, lithium salt (1:1)
CAS No: 1449413-05-1 Catalog No: AG001KDX MDL No:
Product Description
Catalog Number:
AG001KDX
Chemical Name:
1,2-Ethanedione, 1-(4-benzoyl-1-piperazinyl)-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-, lithium salt (1:1)
CAS Number:
1449413-05-1
Molecular Formula:
C24H23LiN7O4
Molecular Weight:
480.4249
IUPAC Name:
lithium;1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-id-3-yl]ethane-1,2-dione
InChI:
InChI=1S/C24H23N7O4.Li/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16;/h3-7,12-14H,8-11H2,1-2H3,(H,25,26,32);/q;+1/p-1
InChI Key:
WKFLNWYUJVFROC-UHFFFAOYSA-M
SMILES:
COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C.[Li]
EC Number:
829-217-6
Properties
Complexity:
805
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
479.189g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
479.425g/mol
Monoisotopic Mass:
479.189g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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