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ZINC00931607 ethyl,(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin

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摘 要:ZINC00931607 ethyl,(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-,pyran-3-carboxylate,Canonical SMILES: CCCC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC,Isomeric SMILES: CCCC1=C([C@@H](C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C
[Synonyms]
ZINC00931607
[Structure]
ZINC00931607 ethyl,(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin

[ Properties Computed from Structure]
Molecular Weight409.43512 [g/mol]
Molecular FormulaC22H23N3O5
XLogP2.3
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count4
Exact Mass409.163771
MonoIsotopic Mass409.163771
Topological Polar Surface Area124
Heavy Atom Count30
Formal Charge0
Complexity863
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
(4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-
pyran-3-carboxylate
Canonical SMILES: CCCC1=C(C(C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
Isomeric SMILES: CCCC1=C([C@@H](C(=C(O1)N)C#N)C2=CC3=C(C=CC(=C3)OC)NC2=O)C(=O)OCC
InChI: InChI=1/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-
10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,
26)/t18-/m1/s1/f/h25H

 
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