[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

C18H23BrClN3O2 — CID 166485574

IUPAC[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCN(c2nc3ccc(Br)cc3cc2Cl)CC1
InChIInChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-14(20)11-12-10-13(19)4-5-15(12)21-16/h4-5,10-11,17,24H,6-9H2,1-3H3
InChIKeyQATHIRGNEUDRIV-UHFFFAOYSA-N
MW428.76 g/mol
LogP3.86
Rot. Bonds3

About [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol

[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 166485574) has the molecular formula C18H23BrClN3O2 and a molecular weight of 428.76 g/mol. Its IUPAC name is [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID166485574
Molecular FormulaC18H23BrClN3O2
Molecular Weight428.76 g/mol
Exact Mass427.07
IUPAC Name[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCN(c2nc3ccc(Br)cc3cc2Cl)CC1
InChIInChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-14(20)11-12-10-13(19)4-5-15(12)21-16/h4-5,10-11,17,24H,6-9H2,1-3H3
InChIKeyQATHIRGNEUDRIV-UHFFFAOYSA-N
XLogP3.86
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 166485574) is [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N1CCN(c2nc3ccc(Br)cc3cc2Cl)CC1.
What is the InChIKey of [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is QATHIRGNEUDRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrClN3O2/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-14(20)11-12-10-13(19)4-5-15(12)21-16/h4-5,10-11,17,24H,6-9H2,1-3H3.
What are the key properties of [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 428.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-3-chloroquinolin-2-yl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 166485574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).