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101153-50-8 | Piperazine, 1-(aminoacetyl)-4-(2-quinolinyl)-, (2Z)-2-butenedioate (1:1) (9CI)
CAS No: 101153-50-8 Catalog No: AG0003V6 MDL No:
Product Description
Catalog Number:
AG0003V6
Chemical Name:
Piperazine, 1-(aminoacetyl)-4-(2-quinolinyl)-, (2Z)-2-butenedioate (1:1) (9CI)
CAS Number:
101153-50-8
Molecular Formula:
C19H22N4O5
Molecular Weight:
386.4018
IUPAC Name:
2-amino-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone;but-2-enedioic acid
InChI:
InChI=1S/C15H18N4O.C4H4O4/c16-11-15(20)19-9-7-18(8-10-19)14-6-5-12-3-1-2-4-13(12)17-14;5-3(6)1-2-4(7)8/h1-6H,7-11,16H2;1-2H,(H,5,6)(H,7,8)
InChI Key:
UGNMLLNSEKMLBO-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C\C(=O)O.NCC(=O)N1CCN(CC1)c1ccc2c(n1)cccc2
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.159g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
386.408g/mol
Monoisotopic Mass:
386.159g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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