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139239-49-9 | Cinchonan-9-ol, 3,10-didehydro-10,11-dihydro-6'-methoxy-, acetate (ester), (9S)- (9CI)
CAS No: 139239-49-9 Catalog No: AG001AK7 MDL No:
Product Description
Catalog Number:
AG001AK7
Chemical Name:
Cinchonan-9-ol, 3,10-didehydro-10,11-dihydro-6'-methoxy-, acetate (ester), (9S)- (9CI)
CAS Number:
139239-49-9
Molecular Formula:
C22H26N2O3
Molecular Weight:
366.4534
IUPAC Name:
[(S)-[(2R,4S,5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
InChI:
InChI=1S/C22H26N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h4-7,9,12,16,21-22H,8,10-11,13H2,1-3H3/b15-4+/t16-,21+,22-/m0/s1
InChI Key:
UVUZUZKZOWNTJI-JJJURRGRSA-N
SMILES:
C/C=C/1\CN2CCC1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)OC(=O)C
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
366.194g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
366.461g/mol
Monoisotopic Mass:
366.194g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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