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4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxo-N-(2-oxo-1,,4-dihydroi

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摘 要: 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxo-N-(2-oxo-1,,4-dihydroimidazo[5,4-e]pyridin-5-yl)butanamide,Canonical SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CCC(=O)NC3=CC=C4C(=NC(=O)N4)N3)C,InChI: InChI=1/C22H26N6O3/c1-14-4-3-5-17(15(14)2)27-10-12-28(1
[Synonyms]

[Structure]
 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxo-N-(2-oxo-1,,4-dihydroi

[ Properties Computed from Structure]
Molecular Weight422.48024 [g/mol]
Molecular FormulaC22H26N6O3
XLogP0.8
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count13
Exact Mass422.206639
MonoIsotopic Mass422.206639
Topological Polar Surface Area106
Heavy Atom Count31
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxo-N-(2-oxo-1,
4-dihydroimidazo[5,4-e]pyridin-5-yl)butanamide
Canonical SMILES: CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CCC(=O)NC3=CC=C4C(=NC(=O)N4)N3)C
InChI: InChI=1/C22H26N6O3/c1-14-4-3-5-17(15(14)2)27-10-12-28(13-11-27)20(30)9-
8-19(29)24-18-7-6-16-21(25-18)26-22(31)23-16/h3-7H,8-13H2,1-2H3,(H3,23,
24,25,26,29,31)/f/h23-25H

 
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