4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde

C20H20N2O3 — CID 144639002

IUPAC4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde
SMILESCC(CNCc1ccc(C=O)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C20H20N2O3/c1-13(10-21-11-14-2-4-15(12-23)5-3-14)16-6-8-18(24)20-17(16)7-9-19(25)22-20/h2-9,12-13,21,24H,10-11H2,1H3,(H,22,25)
InChIKeyQIKMBXIJRWVCFV-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.94
Rot. Bonds6

About 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde

4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde (PubChem CID 144639002) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde
PubChem CID144639002
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde
SMILESCC(CNCc1ccc(C=O)cc1)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C20H20N2O3/c1-13(10-21-11-14-2-4-15(12-23)5-3-14)16-6-8-18(24)20-17(16)7-9-19(25)22-20/h2-9,12-13,21,24H,10-11H2,1H3,(H,22,25)
InChIKeyQIKMBXIJRWVCFV-UHFFFAOYSA-N
XLogP2.94
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-5-[(1S)-1-hydroxypropyl]-1H-quinolin-2-one
CID 143600392
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
5-[2-[(1-ethynylpyrazol-4-yl)methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 134346317
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
[(1R,2S)-1-hydroxy-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)butan-2-yl]-propan-2-ylazanium
CID 6921794
8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one
CID 688561
4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoic acid
CID 118364118
8-hydroxy-5-[1-hydroxy-2-[(2-methoxy-4-methylphenyl)methylamino]ethyl]-1H-quinolin-2-one
CID 167055215
5-[2-[(1-amino-2-methylpropan-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 10827434
bis(8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one);hydrate;dihydrochloride
CID 66958037
8-hydroxy-5-[1-hydroxy-2-[4-(3-hydroxyphenyl)butan-2-ylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164617771
(2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid
CID 155433115

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde?
The IUPAC name of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde (CID 144639002) is 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde.
What is the SMILES notation for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde?
The canonical SMILES for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde is CC(CNCc1ccc(C=O)cc1)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde?
The InChIKey is QIKMBXIJRWVCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(10-21-11-14-2-4-15(12-23)5-3-14)16-6-8-18(24)20-17(16)7-9-19(25)22-20/h2-9,12-13,21,24H,10-11H2,1H3,(H,22,25).
What are the key properties of 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde?
4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde has a molecular weight of 336.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propylamino]methyl]benzaldehyde is sourced from PubChem (CID 144639002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).