methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C18H22BrNO4 — CID 66631759

IUPACmethyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br
InChIInChI=1S/C18H22BrNO4/c1-10-8-13-12(7-6-11(9-21)20-13)15(19)14(10)16(17(22)23-5)24-18(2,3)4/h6-8,16,21H,9H2,1-5H3
InChIKeyALCBULRGMGDUAL-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.83
Rot. Bonds4

About methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66631759) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66631759
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Namemethyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br
InChIInChI=1S/C18H22BrNO4/c1-10-8-13-12(7-6-11(9-21)20-13)15(19)14(10)16(17(22)23-5)24-18(2,3)4/h6-8,16,21H,9H2,1-5H3
InChIKeyALCBULRGMGDUAL-UHFFFAOYSA-N
XLogP3.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66631759) is methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br.
What is the InChIKey of methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ALCBULRGMGDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-10-8-13-12(7-6-11(9-21)20-13)15(19)14(10)16(17(22)23-5)24-18(2,3)4/h6-8,16,21H,9H2,1-5H3.
What are the key properties of methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 396.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66631759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).