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Opc 8490

CAT: 0127-BUP00588-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00588-04Size:50 mg
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CAS Number
123941-50-4
Synonyms
Opc-8490, Opc8490
Purity
=98%
Smiles
O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C(C1=CC=C2NC(=O)CCC2=C1)N3CCN(CC3)CCCC(=O)C=4C=CC=CC4

Chemical Information

2(1H)-Quinolinone, 3,4-dihydro-6-((4-(4-oxo-4-phenylbutyl)-1-piperazinyl)carbonyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

structure given in first source

CAS Number123941-50-4
PubChem CID3035953
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;6-[4-(4-oxo-4-phenylbutyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC30H35N3O10
Molecular Weight597.6
Topological Polar Surface Area202
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count43
Formal Charge0
Complexity851
SMILES
C1CC(=O)NC2=C1C=C(C=C2)C(=O)N3CCN(CC3)CCCC(=O)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
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)
InChIKey
ONELTIQETCJUSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(1H)-Quinolinone, 3,4-dihydro-6-((4-(4-oxo-4-phenylbutyl)-1-piperazinyl)carbonyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
CAS: 123941-50-4
CID: 3035953
Formula: C30H35N3O10
MW: 597.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass597.23224432
Monoisotopic Mass597.23224432
Topological Polar Surface Area202 Ų
Heavy Atom Count43
Formal Charge0
Complexity851
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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