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1235036-16-4 | 2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-broMo-, 1,1-diMethylethyl ester
CAS No: 1235036-16-4 Catalog No: AG000KP3 MDL No:
Product Description
Catalog Number:
AG000KP3
Chemical Name:
2-Pyridinecarboxylic acid, 6-[8-[(2-benzothiazolylaMino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-broMo-, 1,1-diMethylethyl ester
CAS Number:
1235036-16-4
Molecular Formula:
C27H25BrN4O3S
Molecular Weight:
565.4814
IUPAC Name:
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-bromopyridine-2-carboxylate
InChI:
InChI=1S/C27H25BrN4O3S/c1-27(2,3)35-25(34)23-19(28)11-12-22(30-23)32-14-13-16-7-6-8-17(18(16)15-32)24(33)31-26-29-20-9-4-5-10-21(20)36-26/h4-12H,13-15H2,1-3H3,(H,29,31,33)
InChI Key:
MHSIKILHKGQXMY-UHFFFAOYSA-N
SMILES:
O=C(c1cccc2c1CN(CC2)c1ccc(c(n1)C(=O)OC(C)(C)C)Br)Nc1nc2c(s1)cccc2
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
564.083g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
565.486g/mol
Monoisotopic Mass:
564.083g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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