5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C35H38N4O4 — CID 90645347

IUPAC5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
InChIKeyHJLOLWXGFOKVSM-HKBQPEDESA-N
MW578.71 g/mol
LogP5.63
Rot. Bonds12

About 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 90645347) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID90645347
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1
InChIKeyHJLOLWXGFOKVSM-HKBQPEDESA-N
XLogP5.63
TPSA132.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
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
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-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
5-[2-[2-[4-[3-[3-(2-aminoethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 11606558
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid
CID 90239594
4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-N,N-dimethylbenzenecarboximidamide
CID 11576708
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 90645347) is 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1.
What is the InChIKey of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is HJLOLWXGFOKVSM-HKBQPEDESA-N. The full InChI is InChI=1S/C35H38N4O4/c1-35(2,36)22-43-32-16-12-26(20-29(32)24-6-4-3-5-7-24)38-25-10-8-23(9-11-25)18-19-37-21-31(41)27-13-15-30(40)34-28(27)14-17-33(42)39-34/h3-17,20,31,37-38,40-41H,18-19,21-22,36H2,1-2H3,(H,39,42)/t31-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 578.71 g/mol, XLogP of 5.63, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)-3-phenylanilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 90645347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).