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89721-32-4 | Isoquinoline, 3-[(1-methyl-3-piperidinyl)oxy]-1-phenyl-, ethanedioate
CAS No: 89721-32-4 Catalog No: AG0042AX MDL No:
Product Description
Catalog Number:
AG0042AX
Chemical Name:
Isoquinoline, 3-[(1-methyl-3-piperidinyl)oxy]-1-phenyl-, ethanedioate
CAS Number:
89721-32-4
Molecular Formula:
C23H24N2O5
Molecular Weight:
408.4471
IUPAC Name:
3-(1-methylpiperidin-3-yl)oxy-1-phenylisoquinoline;oxalic acid
InChI:
InChI=1S/C21H22N2O.C2H2O4/c1-23-13-7-11-18(15-23)24-20-14-17-10-5-6-12-19(17)21(22-20)16-8-3-2-4-9-16;3-1(4)2(5)6/h2-6,8-10,12,14,18H,7,11,13,15H2,1H3;(H,3,4)(H,5,6)
InChI Key:
YKVHEZITJHQTJH-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CN1CCCC(C1)Oc1cc2ccccc2c(n1)c1ccccc1
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.169g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
408.454g/mol
Monoisotopic Mass:
408.169g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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