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132139-17-4 | 7-Isoquinolinol, 1-[[4-(acetyloxy)-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, 7-acetate, (1R)-
CAS No: 132139-17-4 Catalog No: AG00109E MDL No:MFCD11656139
Product Description
Catalog Number:
AG00109E
Chemical Name:
7-Isoquinolinol, 1-[[4-(acetyloxy)-3-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, 7-acetate, (1R)-
CAS Number:
132139-17-4
Molecular Formula:
C41H46N2O8
Molecular Weight:
694.8125
MDL Number:
MFCD11656139
IUPAC Name:
[4-[[(1R)-7-acetyloxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl] acetate
InChI:
InChI=1S/C41H46N2O8/c1-25(44)49-36-13-10-28(19-35-33-24-41(50-26(2)45)38(47-6)22-30(33)15-17-43(35)4)20-40(36)51-31-11-8-27(9-12-31)18-34-32-23-39(48-7)37(46-5)21-29(32)14-16-42(34)3/h8-13,20-24,34-35H,14-19H2,1-7H3/t34-,35-/m1/s1
InChI Key:
ODWNDEKOMWWXMH-VSJLXWSYSA-N
SMILES:
COc1cc2CCN([C@@H](c2cc1OC)Cc1ccc(cc1)Oc1cc(ccc1OC(=O)C)C[C@H]1N(C)CCc2c1cc(OC(=O)C)c(c2)OC)C
Properties
Complexity:
1130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
694.325g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
694.825g/mol
Monoisotopic Mass:
694.325g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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