4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol

C26H31BrN2O — CID 44534570

IUPAC4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(Cc2ccccc2Br)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C26H31BrN2O/c1-2-19-17-29(18-22-6-3-4-9-25(22)27)15-13-20(19)7-5-8-21-12-14-28-26-11-10-23(30)16-24(21)26/h3-4,6,9-12,14,16,19-20,30H,2,5,7-8,13,15,17-18H2,1H3/t19-,20+/m0/s1
InChIKeyJYUUSRDURWHKET-VQTJNVASSA-N
MW467.45 g/mol
LogP6.57
Rot. Bonds7

About 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol

4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol (PubChem CID 44534570) has the molecular formula C26H31BrN2O and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol
PubChem CID44534570
Molecular FormulaC26H31BrN2O
Molecular Weight467.45 g/mol
Exact Mass466.16
IUPAC Name4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol
SMILESCC[C@H]1CN(Cc2ccccc2Br)CC[C@H]1CCCc1ccnc2ccc(O)cc12
InChIInChI=1S/C26H31BrN2O/c1-2-19-17-29(18-22-6-3-4-9-25(22)27)15-13-20(19)7-5-8-21-12-14-28-26-11-10-23(30)16-24(21)26/h3-4,6,9-12,14,16,19-20,30H,2,5,7-8,13,15,17-18H2,1H3/t19-,20+/m0/s1
InChIKeyJYUUSRDURWHKET-VQTJNVASSA-N
XLogP6.57
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol?
The IUPAC name of 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol (CID 44534570) is 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol.
What is the SMILES notation for 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol?
The canonical SMILES for 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol is CC[C@H]1CN(Cc2ccccc2Br)CC[C@H]1CCCc1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol?
The InChIKey is JYUUSRDURWHKET-VQTJNVASSA-N. The full InChI is InChI=1S/C26H31BrN2O/c1-2-19-17-29(18-22-6-3-4-9-25(22)27)15-13-20(19)7-5-8-21-12-14-28-26-11-10-23(30)16-24(21)26/h3-4,6,9-12,14,16,19-20,30H,2,5,7-8,13,15,17-18H2,1H3/t19-,20+/m0/s1.
What are the key properties of 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol?
4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol has a molecular weight of 467.45 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4R)-1-[(2-bromophenyl)methyl]-3-ethylpiperidin-4-yl]propyl]quinolin-6-ol is sourced from PubChem (CID 44534570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).