8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C32H31N3O3 — CID 20605106

IUPAC8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESCc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C32H31N3O3/c1-21-7-10-25(19-28(21)23-5-3-2-4-6-23)34-24-11-8-22(9-12-24)17-18-33-20-30(37)26-13-15-29(36)32-27(26)14-16-31(38)35-32/h2-16,19,30,33-34,36-37H,17-18,20H2,1H3,(H,35,38)
InChIKeyGLPMELJGGXXQKE-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.82
Rot. Bonds9

About 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 20605106) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
PubChem CID20605106
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESCc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIInChI=1S/C32H31N3O3/c1-21-7-10-25(19-28(21)23-5-3-2-4-6-23)34-24-11-8-22(9-12-24)17-18-33-20-30(37)26-13-15-29(36)32-27(26)14-16-31(38)35-32/h2-16,19,30,33-34,36-37H,17-18,20H2,1H3,(H,35,38)
InChIKeyGLPMELJGGXXQKE-UHFFFAOYSA-N
XLogP5.82
TPSA97.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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
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-[(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
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-N,N-dimethylbenzenecarboximidamide
CID 11576708
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
[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
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 90901841
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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 20605106) is 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one is Cc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1.
What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is GLPMELJGGXXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-21-7-10-25(19-28(21)23-5-3-2-4-6-23)34-24-11-8-22(9-12-24)17-18-33-20-30(37)26-13-15-29(36)32-27(26)14-16-31(38)35-32/h2-16,19,30,33-34,36-37H,17-18,20H2,1H3,(H,35,38).
What are the key properties of 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 505.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 20605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).