5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide

C29H36N4O6Pd — CID 173182660

IUPAC5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
SMILESCC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1.[OH-].[OH-].[Pd+2]
InChIInChI=1S/C29H34N4O4.2H2O.Pd/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28;;;/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36);2*1H2;/q;;;+2/p-2/t26-;;;/m0.../s1
InChIKeySKKSXEQMOMTEEE-DOTPTTDOSA-L
MW643.05 g/mol
LogP3.60
Rot. Bonds11

About 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide

5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide (PubChem CID 173182660) has the molecular formula C29H36N4O6Pd and a molecular weight of 643.05 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide.

Molecular Properties

Compound Name5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
PubChem CID173182660
Molecular FormulaC29H36N4O6Pd
Molecular Weight643.05 g/mol
Exact Mass642.17
IUPAC Name5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide
SMILESCC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1.[OH-].[OH-].[Pd+2]
InChIInChI=1S/C29H34N4O4.2H2O.Pd/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28;;;/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36);2*1H2;/q;;;+2/p-2/t26-;;;/m0.../s1
InChIKeySKKSXEQMOMTEEE-DOTPTTDOSA-L
XLogP3.60
TPSA192.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 53.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90645347
5-[(1S)-5-[4-[4-(2,2-dimethylpropoxy)anilino]phenyl]-1-hydroxypentyl]-8-hydroxy-1H-quinolin-2-one
CID 58289470
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-N,N-dimethylbenzenecarboximidamide
CID 11576708
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10152667
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-[4-hydroxy-3-(1-methylpiperidin-4-yl)phenyl]ethoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 54770822
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide?
The IUPAC name of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide (CID 173182660) is 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide.
What is the SMILES notation for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide?
The canonical SMILES for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide is CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1.[OH-].[OH-].[Pd+2].
What is the InChIKey of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide?
The InChIKey is SKKSXEQMOMTEEE-DOTPTTDOSA-L. The full InChI is InChI=1S/C29H34N4O4.2H2O.Pd/c1-29(2,30)18-37-22-9-7-21(8-10-22)32-20-5-3-19(4-6-20)15-16-31-17-26(35)23-11-13-25(34)28-24(23)12-14-27(36)33-28;;;/h3-14,26,31-32,34-35H,15-18,30H2,1-2H3,(H,33,36);2*1H2;/q;;;+2/p-2/t26-;;;/m0.../s1.
What are the key properties of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide?
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide has a molecular weight of 643.05 g/mol, XLogP of 3.60, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;palladium(2+);dihydroxide is sourced from PubChem (CID 173182660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).