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89707-50-6 | Isoquinoline, 1-phenyl-3-(3-piperidinyloxy)-, (2Z)-2-butenedioate
CAS No: 89707-50-6 Catalog No: AG008852 MDL No:
Product Description
Catalog Number:
AG008852
Chemical Name:
Isoquinoline, 1-phenyl-3-(3-piperidinyloxy)-, (2Z)-2-butenedioate
CAS Number:
89707-50-6
Molecular Formula:
C24H24N2O5
Molecular Weight:
420.4578
IUPAC Name:
but-2-enedioic acid;1-phenyl-3-piperidin-3-yloxyisoquinoline
InChI:
InChI=1S/C20H20N2O.C4H4O4/c1-2-7-15(8-3-1)20-18-11-5-4-9-16(18)13-19(22-20)23-17-10-6-12-21-14-17;5-3(6)1-2-4(7)8/h1-5,7-9,11,13,17,21H,6,10,12,14H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
BOOQRAUVDCOUBV-UHFFFAOYSA-N
SMILES:
C1CCC(CN1)Oc1cc2ccccc2c(n1)c1ccccc1.OC(=O)/C=C\C(=O)O
Properties
Complexity:
488
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.169g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
420.465g/mol
Monoisotopic Mass:
420.169g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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