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

C19H24BrNO4 — CID 68585446

IUPACethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br
InChIInChI=1S/C19H24BrNO4/c1-6-24-18(23)17(25-19(3,4)5)15-11(2)9-14-13(16(15)20)8-7-12(10-22)21-14/h7-9,17,22H,6,10H2,1-5H3/t17-/m0/s1
InChIKeyPGXOUPUHWRUYHO-KRWDZBQOSA-N
MW410.31 g/mol
LogP4.22
Rot. Bonds5

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

ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 68585446) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID68585446
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Nameethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br
InChIInChI=1S/C19H24BrNO4/c1-6-24-18(23)17(25-19(3,4)5)15-11(2)9-14-13(16(15)20)8-7-12(10-22)21-14/h7-9,17,22H,6,10H2,1-5H3/t17-/m0/s1
InChIKeyPGXOUPUHWRUYHO-KRWDZBQOSA-N
XLogP4.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 68585446) is ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CO)ccc2c1Br.
What is the InChIKey of ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is PGXOUPUHWRUYHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-6-24-18(23)17(25-19(3,4)5)15-11(2)9-14-13(16(15)20)8-7-12(10-22)21-14/h7-9,17,22H,6,10H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 410.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[5-bromo-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 68585446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).