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1800044-92-1 | Benzamide, N-[(1Z)-2-chloro-2-(4-isoquinolinyl)-1-(1-piperidinylcarbonyl)ethenyl]-
CAS No: 1800044-92-1 Catalog No: AG0021LH MDL No:
Product Description
Catalog Number:
AG0021LH
Chemical Name:
Benzamide, N-[(1Z)-2-chloro-2-(4-isoquinolinyl)-1-(1-piperidinylcarbonyl)ethenyl]-
CAS Number:
1800044-92-1
Molecular Formula:
C24H22ClN3O2
Molecular Weight:
419.9034
IUPAC Name:
N-[(Z)-1-chloro-1-isoquinolin-4-yl-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
InChI:
InChI=1S/C24H22ClN3O2/c25-21(20-16-26-15-18-11-5-6-12-19(18)20)22(24(30)28-13-7-2-8-14-28)27-23(29)17-9-3-1-4-10-17/h1,3-6,9-12,15-16H,2,7-8,13-14H2,(H,27,29)/b22-21-
InChI Key:
UYMPZACTUCEBRC-DQRAZIAOSA-N
SMILES:
O=C(/C(=C(\c1cncc2c1cccc2)/Cl)/NC(=O)c1ccccc1)N1CCCCC1
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
419.14g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
419.909g/mol
Monoisotopic Mass:
419.14g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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