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136540-25-5 | 3-[2-(2-hydroxyethyl)-4,5-dimethoxy-phenyl]-6,7-dimethoxy-2-methyl-isoquinolin-1-one
CAS No: 136540-25-5 Catalog No: AG008027 MDL No:
Product Description
Catalog Number:
AG008027
Chemical Name:
3-[2-(2-hydroxyethyl)-4,5-dimethoxy-phenyl]-6,7-dimethoxy-2-methyl-isoquinolin-1-one
CAS Number:
136540-25-5
Molecular Formula:
C22H25NO6
Molecular Weight:
399.4370
IUPAC Name:
3-[2-(2-hydroxyethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methylisoquinolin-1-one
InChI:
InChI=1S/C22H25NO6/c1-23-17(15-11-20(28-4)18(26-2)9-13(15)6-7-24)8-14-10-19(27-3)21(29-5)12-16(14)22(23)25/h8-12,24H,6-7H2,1-5H3
InChI Key:
RLPARFCHPRIZTF-UHFFFAOYSA-N
SMILES:
OCCc1cc(OC)c(cc1c1cc2cc(OC)c(cc2c(=O)n1C)OC)OC
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.168g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.443g/mol
Monoisotopic Mass:
399.168g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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