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149820-65-5 | (DHQ)2Pyr
CAS No: 149820-65-5 Catalog No: AG0032DA MDL No:MFCD00198109
Product Description
Catalog Number:
AG0032DA
Chemical Name:
(DHQ)2Pyr
CAS Number:
149820-65-5
Molecular Formula:
C56H60N6O4
Molecular Weight:
881.1134
MDL Number:
MFCD00198109
IUPAC Name:
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
InChI:
InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49-,50-,52+,53+/m0/s1
InChI Key:
SWKRDCRSJPRVNF-CVCJRGCISA-N
SMILES:
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)Oc1nc(nc(c1c1ccccc1)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC)c1ccccc1
Properties
Complexity:
1440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
880.468g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
881.134g/mol
Monoisotopic Mass:
880.468g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.2
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