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ethyl,(4R)-6-amino-4-(6-chloro-[1,3]dioxolo[4,,5-g]quinolin-7-yl)-5-c

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摘 要: ethyl,(4R)-6-amino-4-(6-chloro-[1,3]dioxolo[4,,5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate,Canonical SMILES: CCOC(=O)C1=C(OC(=C(C1C2=C(N=C3C=C4C(=CC3=C2)OCO4)Cl)C#N)N)C,Isomeric SMILES: CCOC(=O)C1=C(OC(=C([C@H]1C2=C(N=C3C=C4C(=CC3=C2)
[Synonyms]

[Structure]
 ethyl,(4R)-6-amino-4-(6-chloro-[1,3]dioxolo[4,,5-g]quinolin-7-yl)-5-c

[ Properties Computed from Structure]
Molecular Weight413.81114 [g/mol]
Molecular FormulaC20H16ClN3O5
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count4
Tautomer Count2
Exact Mass413.077848
MonoIsotopic Mass413.077848
Topological Polar Surface Area117
Heavy Atom Count29
Formal Charge0
Complexity803
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: ethyl
(4R)-6-amino-4-(6-chloro-[1,3]dioxolo[4,
5-g]quinolin-7-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
Canonical SMILES: CCOC(=O)C1=C(OC(=C(C1C2=C(N=C3C=C4C(=CC3=C2)OCO4)Cl)C#N)N)C
Isomeric SMILES: CCOC(=O)C1=C(OC(=C([C@H]1C2=C(N=C3C=C4C(=CC3=C2)OCO4)Cl)C#N)N)C
InChI: InChI=1/C20H16ClN3O5/c1-3-26-20(25)16-9(2)29-19(23)12(7-22)17(16)11-4-
10-5-14-15(28-8-27-14)6-13(10)24-18(11)21/h4-6,17H,3,8,23H2,
1-2H3/t17-/m1/s1

 
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