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ZINC03419920,ZINC03419927, [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-o

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摘 要:ZINC03419920,ZINC03419927, [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl],9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate,Canonical SMILES: CC1CC(CN(C1)C(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N4CCCC4=N3)C,Isomeric SMILES: C[C@H]1C[C@H](CN(C1
[Synonyms]
ZINC03419920
ZINC03419927

[Structure]
ZINC03419920,ZINC03419927, [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-o

[ Properties Computed from Structure]
Molecular Weight383.4409 [g/mol]
Molecular FormulaC21H25N3O4
XLogP1.8
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count3
Exact Mass383.184506
MonoIsotopic Mass383.184506
Topological Polar Surface Area79.3
Heavy Atom Count28
Formal Charge0
Complexity681
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
Canonical SMILES: CC1CC(CN(C1)C(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N4CCCC4=N3)C
Isomeric SMILES: C[C@H]1C[C@H](CN(C1)C(=O)COC(=O)C2=CC3=C(C=C2)C(=O)N4CCCC4=N3)C
InChI: InChI=1/C21H25N3O4/c1-13-8-14(2)11-23(10-13)19(25)12-28-21(27)15-5-6-16-
17(9-15)22-18-4-3-7-24(18)20(16)26/h5-6,9,13-14H,3-4,7-8,10-12H2,
1-2H3/t13-,14+

 
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