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86518-54-9 | N-PHENETHYL-PIPERIDIN-4-YL N-(7-CHLORO-4-QUINOLYL)ANTHRANILOYLOXYACETATE
CAS No: 86518-54-9 Catalog No: AG004PT3 MDL No:
Product Description
Catalog Number:
AG004PT3
Chemical Name:
N-PHENETHYL-PIPERIDIN-4-YL N-(7-CHLORO-4-QUINOLYL)ANTHRANILOYLOXYACETATE
CAS Number:
86518-54-9
Molecular Formula:
C31H30ClN3O4
Molecular Weight:
544.0406
IUPAC Name:
[2-oxo-2-[1-(2-phenylethyl)piperidin-4-yl]oxyethyl] 2-[(7-chloroquinolin-4-yl)amino]benzoate
InChI:
InChI=1S/C31H30ClN3O4/c32-23-10-11-25-28(12-16-33-29(25)20-23)34-27-9-5-4-8-26(27)31(37)38-21-30(36)39-24-14-18-35(19-15-24)17-13-22-6-2-1-3-7-22/h1-12,16,20,24H,13-15,17-19,21H2,(H,33,34)
InChI Key:
XXKFHRBYNIBWOT-UHFFFAOYSA-N
SMILES:
O=C(OC1CCN(CC1)CCc1ccccc1)COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl
Properties
Complexity:
786
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
543.192g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
544.048g/mol
Monoisotopic Mass:
543.192g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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