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32431-45-1 | 2-benzoyl-1-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]-1,2-dihydroisoquinoline-1-carbonitrile
CAS No: 32431-45-1 Catalog No: AG007G5H MDL No:
Product Description
Catalog Number:
AG007G5H
Chemical Name:
2-benzoyl-1-[2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)ethyl]-1,2-dihydroisoquinoline-1-carbonitrile
CAS Number:
32431-45-1
Molecular Formula:
C27H19N3O3
Molecular Weight:
433.4581
IUPAC Name:
2-benzoyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]isoquinoline-1-carbonitrile
InChI:
InChI=1S/C27H19N3O3/c28-18-27(15-17-29-25(32)21-11-5-6-12-22(21)26(29)33)23-13-7-4-8-19(23)14-16-30(27)24(31)20-9-2-1-3-10-20/h1-14,16H,15,17H2
InChI Key:
WJFHSDDRTNOKLR-UHFFFAOYSA-N
SMILES:
N#CC1(CCN2C(=O)c3c(C2=O)cccc3)c2ccccc2C=CN1C(=O)c1ccccc1
NSC Number:
143128
Properties
Complexity:
858
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.143g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
433.467g/mol
Monoisotopic Mass:
433.143g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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