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

C31H29N3O3 — CID 90901841

IUPAC5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESNc1cc(-c2cccc(-c3ccccc3)c2)ccc1CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C31H29N3O3/c32-27-18-24(23-8-4-7-22(17-23)20-5-2-1-3-6-20)10-9-21(27)15-16-33-19-29(36)25-11-13-28(35)31-26(25)12-14-30(37)34-31/h1-14,17-18,29,33,35-36H,15-16,19,32H2,(H,34,37)
InChIKeyFJAKFECJAYITCF-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.02
Rot. Bonds8

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

5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 90901841) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID90901841
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESNc1cc(-c2cccc(-c3ccccc3)c2)ccc1CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C31H29N3O3/c32-27-18-24(23-8-4-7-22(17-23)20-5-2-1-3-6-20)10-9-21(27)15-16-33-19-29(36)25-11-13-28(35)31-26(25)12-14-30(37)34-31/h1-14,17-18,29,33,35-36H,15-16,19,32H2,(H,34,37)
InChIKeyFJAKFECJAYITCF-UHFFFAOYSA-N
XLogP5.02
TPSA111.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
8-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
5-[(1R)-2-[2-[4-[3-(2-chlorophenyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10152667
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
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
8-hydroxy-5-[1-hydroxy-5-[3-[2-oxo-3-(4-phenylphenyl)propyl]phenyl]pentyl]-1H-quinolin-2-one
CID 58123436
[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-methylphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90204053
8-hydroxy-5-[1-hydroxy-2-[2-[4-hydroxy-3-(4-phenyl-1-propan-2-ylpiperidin-4-yl)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 123159230

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 90901841) is 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is Nc1cc(-c2cccc(-c3ccccc3)c2)ccc1CCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is FJAKFECJAYITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c32-27-18-24(23-8-4-7-22(17-23)20-5-2-1-3-6-20)10-9-21(27)15-16-33-19-29(36)25-11-13-28(35)31-26(25)12-14-30(37)34-31/h1-14,17-18,29,33,35-36H,15-16,19,32H2,(H,34,37).
What are the key properties of 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 491.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-amino-4-(3-phenylphenyl)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 90901841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).