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123941-50-4 | 2(1H)-Quinolinone, 3,4-dihydro-6-[[4-(4-oxo-4-phenylbutyl)-1-piperazinyl]carbonyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS No: 123941-50-4 Catalog No: AG000L9H MDL No:
Product Description
Catalog Number:
AG000L9H
Chemical Name:
2(1H)-Quinolinone, 3,4-dihydro-6-[[4-(4-oxo-4-phenylbutyl)-1-piperazinyl]carbonyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS Number:
123941-50-4
Molecular Formula:
C30H35N3O10
Molecular Weight:
597.6130
IUPAC Name:
2-hydroxypropane-1,2,3-tricarboxylic acid;6-[4-(4-oxo-4-phenylbutyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
InChI:
InChI=1S/C24H27N3O3.C6H8O7/c28-22(18-5-2-1-3-6-18)7-4-12-26-13-15-27(16-14-26)24(30)20-8-10-21-19(17-20)9-11-23(29)25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,5-6,8,10,17H,4,7,9,11-16H2,(H,25,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChI Key:
ONELTIQETCJUSG-UHFFFAOYSA-N
SMILES:
O=C1CCc2c(N1)ccc(c2)C(=O)N1CCN(CC1)CCCC(=O)c1ccccc1.OC(=O)CC(C(=O)O)(CC(=O)O)O
Properties
Complexity:
851
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
597.232g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
597.621g/mol
Monoisotopic Mass:
597.232g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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