1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone

C26H30N2O4 — CID 70240099

IUPAC1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)c(C)c1
InChIInChI=1S/C26H30N2O4/c1-18-13-20(19(2)29)7-8-25(18)32-17-23(30)16-28-11-9-26(31,10-12-28)22-14-21-5-3-4-6-24(21)27-15-22/h3-8,13-15,23,30-31H,9-12,16-17H2,1-2H3/t23-/m0/s1
InChIKeyAQROTCYLULJAPY-QHCPKHFHSA-N
MW434.54 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone

1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone (PubChem CID 70240099) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone
PubChem CID70240099
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)c(C)c1
InChIInChI=1S/C26H30N2O4/c1-18-13-20(19(2)29)7-8-25(18)32-17-23(30)16-28-11-9-26(31,10-12-28)22-14-21-5-3-4-6-24(21)27-15-22/h3-8,13-15,23,30-31H,9-12,16-17H2,1-2H3/t23-/m0/s1
InChIKeyAQROTCYLULJAPY-QHCPKHFHSA-N
XLogP3.47
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70237669
1-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70242410
1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70240604
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
[2-[3-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-5-methylphenyl]-phenylmethanone
CID 21198021
1-[3-hydroxy-3-(3-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 56981117
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
1-[4-[(2R)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147514

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone (CID 70240099) is 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone is CC(=O)c1ccc(OC[C@@H](O)CN2CCC(O)(c3cnc4ccccc4c3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone?
The InChIKey is AQROTCYLULJAPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-18-13-20(19(2)29)7-8-25(18)32-17-23(30)16-28-11-9-26(31,10-12-28)22-14-21-5-3-4-6-24(21)27-15-22/h3-8,13-15,23,30-31H,9-12,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone?
1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone has a molecular weight of 434.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-(4-hydroxy-4-quinolin-3-ylpiperidin-1-yl)propoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 70240099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).