4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid

C20H20N2O5 — CID 118364118

IUPAC4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C20H20N2O5/c23-16-7-5-14(15-6-8-18(25)22-19(15)16)17(24)11-21-10-9-12-1-3-13(4-2-12)20(26)27/h1-8,17,21,23-24H,9-11H2,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyQCRZVRWEQMJBBS-QGZVFWFLSA-N
MW368.39 g/mol
LogP1.80
Rot. Bonds7

About 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid

4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid (PubChem CID 118364118) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
PubChem CID118364118
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIInChI=1S/C20H20N2O5/c23-16-7-5-14(15-6-8-18(25)22-19(15)16)17(24)11-21-10-9-12-1-3-13(4-2-12)20(26)27/h1-8,17,21,23-24H,9-11H2,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyQCRZVRWEQMJBBS-QGZVFWFLSA-N
XLogP1.80
TPSA122.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid with MolForge

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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-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
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-[1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 20605106
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
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
(2S)-2-hydroxy-2-[3-[[4-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455723
(2S)-2-hydroxy-2-[3-[[4-[[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122455604
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,5-dihydropyrrol-3-yl]phenyl]-2-phenylacetic acid
CID 155433132
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
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 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid (CID 118364118) is 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.
What is the InChIKey of 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid?
The InChIKey is QCRZVRWEQMJBBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16-7-5-14(15-6-8-18(25)22-19(15)16)17(24)11-21-10-9-12-1-3-13(4-2-12)20(26)27/h1-8,17,21,23-24H,9-11H2,(H,22,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid?
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 118364118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).