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180272-28-0 | 2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-oxido-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-
CAS No: 180272-28-0 Catalog No: AG0021UE MDL No:
Product Description
Catalog Number:
AG0021UE
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-1-phenyl-, (3R)-1-oxido-1-azabicyclo[2.2.2]oct-3-yl ester, (1S)-
CAS Number:
180272-28-0
Molecular Formula:
C23H26N2O3
Molecular Weight:
378.4641
IUPAC Name:
[(3R)-1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C23H26N2O3/c26-23(28-21-16-25(27)14-11-18(21)12-15-25)24-13-10-17-6-4-5-9-20(17)22(24)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t18?,21-,22-,25?/m0/s1
InChI Key:
PNHAPLMCCXMFAI-QYYKVDRLSA-N
SMILES:
O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1C[N+]2([O-])CCC1CC2
UNII:
67V0THE6SU
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
378.194g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.472g/mol
Monoisotopic Mass:
378.194g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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