2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol

C23H27N3O2 — CID 95882617

IUPAC2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(c2nc3ccccc3cc2CO)CCN1Cc1ccccc1
InChIInChI=1S/C23H27N3O2/c27-13-10-21-16-26(12-11-25(21)15-18-6-2-1-3-7-18)23-20(17-28)14-19-8-4-5-9-22(19)24-23/h1-9,14,21,27-28H,10-13,15-17H2/t21-/m0/s1
InChIKeyQSFORWDNUPNQGB-NRFANRHFSA-N
MW377.49 g/mol
LogP2.80
Rot. Bonds6

About 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol

2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol (PubChem CID 95882617) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol
PubChem CID95882617
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(c2nc3ccccc3cc2CO)CCN1Cc1ccccc1
InChIInChI=1S/C23H27N3O2/c27-13-10-21-16-26(12-11-25(21)15-18-6-2-1-3-7-18)23-20(17-28)14-19-8-4-5-9-22(19)24-23/h1-9,14,21,27-28H,10-13,15-17H2/t21-/m0/s1
InChIKeyQSFORWDNUPNQGB-NRFANRHFSA-N
XLogP2.80
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-3-ol
CID 56884115
2-[1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]oxyethanol
CID 75421713
[2-(4-ethylpiperidin-1-yl)quinolin-3-yl]methanol
CID 61421257
[2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]quinolin-3-yl]methanol
CID 166208321
2-[1-benzyl-4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 45174063
3-[1-[3-(hydroxymethyl)quinolin-2-yl]pyrrolidin-2-yl]propan-1-ol
CID 62469009
2-[(2S)-1-(3-phenylpropyl)-4-quinolin-4-ylpiperazin-2-yl]ethanol
CID 95882518
2-[1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45177358
2-[(2S)-1-benzyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
CID 92629095
[2-[2-(2-methylphenyl)morpholin-4-yl]quinolin-3-yl]methanol
CID 133354127
2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 56885912
[2-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]quinolin-3-yl]methanol
CID 97453459

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol (CID 95882617) is 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol is OCC[C@H]1CN(c2nc3ccccc3cc2CO)CCN1Cc1ccccc1.
What is the InChIKey of 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol?
The InChIKey is QSFORWDNUPNQGB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-13-10-21-16-26(12-11-25(21)15-18-6-2-1-3-7-18)23-20(17-28)14-19-8-4-5-9-22(19)24-23/h1-9,14,21,27-28H,10-13,15-17H2/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol?
2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol has a molecular weight of 377.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-benzyl-4-[3-(hydroxymethyl)quinolin-2-yl]piperazin-2-yl]ethanol is sourced from PubChem (CID 95882617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).