CHEMBL4870623
C₂₁H₂₅ClN₂O₃·388.900 g/mol·CID 164623432
IUPAC: 8-hydroxy-5-[1-hydroxy-2-[3-(3-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
388.900g/mol
Exact Mass
388.155370Da
Monoisotopic Mass
388.155370Da
XLogP
—
Polar Surface Area
81.6Ų
Complexity
496
Formal Charge
0
H-Bond Donors
5
H-Bond Acceptors
4
Rotatable Bonds
7
Heavy Atoms
27
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 388.9 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 5
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H24N2O3.ClH/c1-14-4-2-5-15(12-14)6-3-11-22-13-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h2,4-5,7-10,12,19,22,24-25H,3,6,11,13H2,1H3,(H,23,26);1H
Isomers8 compounds with formula C₂₁H₂₅ClN₂O₃
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 2678 · 388.9 g/mol
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 1549000 · 388.9 g/mol
4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 164522 · 388.9 g/mol
methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate;hydrochloride
CID 168978 · 388.9 g/mol
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 150716 · 388.9 g/mol
4-[4-[(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
CID 2350 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(2-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164614248 · 388.9 g/mol
8-hydroxy-5-[1-hydroxy-2-[3-(4-methylphenyl)propylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 164623582 · 388.9 g/mol