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ZINC00929702 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,

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摘 要:ZINC00929702 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]ethanone,Canonical SMILES: CC1CCCCN1C(=O)CSC2=NN=C3N2C4=C(C=CC(=C4C=C3C)C)C,Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NN=C3N2C4=C(C=CC(=C4C=C
[Synonyms]
ZINC00929702
[Structure]
ZINC00929702 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,

[ Properties Computed from Structure]
Molecular Weight382.52234 [g/mol]
Molecular FormulaC21H26N4OS
XLogP4
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count3
Exact Mass382.182732
MonoIsotopic Mass382.182732
Topological Polar Surface Area50.5
Heavy Atom Count27
Formal Charge0
Complexity546
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]ethanone
Canonical SMILES: CC1CCCCN1C(=O)CSC2=NN=C3N2C4=C(C=CC(=C4C=C3C)C)C
Isomeric SMILES: C[C@H]1CCCCN1C(=O)CSC2=NN=C3N2C4=C(C=CC(=C4C=C3C)C)C
InChI: InChI=1/C21H26N4OS/c1-13-8-9-14(2)19-17(13)11-15(3)20-22-23-21(25(19)20)
27-12-18(26)24-10-6-5-7-16(24)4/h8-9,11,16H,5-7,10,12H2,1-4H3/t16-/m0/s1

 
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