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89707-15-3 | Isoquinoline, 1-phenyl-3-[2-(1-piperidinyl)ethoxy]-, ethanedioate
CAS No: 89707-15-3 Catalog No: AG0042EX MDL No:
Product Description
Catalog Number:
AG0042EX
Chemical Name:
Isoquinoline, 1-phenyl-3-[2-(1-piperidinyl)ethoxy]-, ethanedioate
CAS Number:
89707-15-3
Molecular Formula:
C24H26N2O5
Molecular Weight:
422.4736
IUPAC Name:
oxalic acid;1-phenyl-3-(2-piperidin-1-ylethoxy)isoquinoline
InChI:
InChI=1S/C22H24N2O.C2H2O4/c1-3-9-18(10-4-1)22-20-12-6-5-11-19(20)17-21(23-22)25-16-15-24-13-7-2-8-14-24;3-1(4)2(5)6/h1,3-6,9-12,17H,2,7-8,13-16H2;(H,3,4)(H,5,6)
InChI Key:
JPTCYKVSIBHRNH-UHFFFAOYSA-N
SMILES:
C1CCN(CC1)CCOc1cc2ccccc2c(n1)c1ccccc1.OC(=O)C(=O)O
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.184g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
422.481g/mol
Monoisotopic Mass:
422.184g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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