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127191-97-3 | 5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester
CAS No: 127191-97-3 Catalog No: AG000WQW MDL No:MFCD00083180
Product Description
Catalog Number:
AG000WQW
Chemical Name:
5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester
CAS Number:
127191-97-3
Molecular Formula:
C38H35N5O6S2
Molecular Weight:
721.8444
MDL Number:
MFCD00083180
IUPAC Name:
[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
InChI:
InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
InChI Key:
RJVLFQBBRSMWHX-DHUJRADRSA-N
SMILES:
O=C([C@H](Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2)NCS(=O)(=O)c1cccc2c1ccnc2)N1CCN(CC1)c1ccccc1
UNII:
63HM46XPOW
Properties
Complexity:
1370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
721.203g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
721.847g/mol
Monoisotopic Mass:
721.203g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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