4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol

C26H32N2O2 — CID 44534572

IUPAC4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(Cc2cccc(O)c2)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C26H32N2O2/c1-2-20-18-28(17-19-5-3-8-23(29)15-19)14-12-21(20)6-4-7-22-11-13-27-26-10-9-24(30)16-25(22)26/h3,5,8-11,13,15-16,20-21,29-30H,2,4,6-7,12,14,17-18H2,1H3/t20-,21+/m0/s1
InChIKeyFOCGZQUDLYRRTE-LEWJYISDSA-N
MW404.55 g/mol
LogP5.52
Rot. Bonds7

About 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol

4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol (PubChem CID 44534572) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol
PubChem CID44534572
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(Cc2cccc(O)c2)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C26H32N2O2/c1-2-20-18-28(17-19-5-3-8-23(29)15-19)14-12-21(20)6-4-7-22-11-13-27-26-10-9-24(30)16-25(22)26/h3,5,8-11,13,15-16,20-21,29-30H,2,4,6-7,12,14,17-18H2,1H3/t20-,21+/m0/s1
InChIKeyFOCGZQUDLYRRTE-LEWJYISDSA-N
XLogP5.52
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol?
The IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol (CID 44534572) is 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol.
What is the SMILES notation for 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol?
The canonical SMILES for 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol is CC[C@H]1CN(Cc2cccc(O)c2)CC[C@H]1CCCc1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol?
The InChIKey is FOCGZQUDLYRRTE-LEWJYISDSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-2-20-18-28(17-19-5-3-8-23(29)15-19)14-12-21(20)6-4-7-22-11-13-27-26-10-9-24(30)16-25(22)26/h3,5,8-11,13,15-16,20-21,29-30H,2,4,6-7,12,14,17-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol?
4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol has a molecular weight of 404.55 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4R)-3-ethyl-1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]propyl]quinolin-6-ol is sourced from PubChem (CID 44534572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).