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140853-10-7

140853-10-7 | Cinchonan, 9,9''-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6'-methoxy-, (9S)-(9''S)-

CAS No: 140853-10-7 Catalog No: AG001CWJ MDL No:MFCD00198107

Product Description

Catalog Number:
AG001CWJ
Chemical Name:
Cinchonan, 9,9''-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6'-methoxy-, (9S)-(9''S)-
CAS Number:
140853-10-7
Molecular Formula:
C48H54N6O4
Molecular Weight:
778.9802
MDL Number:
MFCD00198107
IUPAC Name:
1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
InChI:
InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43+,44+,45-,46-/m0/s1
InChI Key:
YUCBLVFHJWOYDN-HVLQGHBFSA-N
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)Oc1nnc(c2c1cccc2)O[C@@H](c1ccnc2c1cc(OC)cc2)[C@H]1C[C@@H]2CCN1C[C@@H]2CC

Properties

Complexity:
1250  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
778.421g/mol
Formal Charge:
0
Heavy Atom Count:
58  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
778.998g/mol
Monoisotopic Mass:
778.421g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.8  

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