methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate

C13H13BrN2O3 — CID 106541901

IUPACmethyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C13H13BrN2O3/c1-19-13(18)11(7-17)16-12-9-3-2-4-10(14)8(9)5-6-15-12/h2-6,11,17H,7H2,1H3,(H,15,16)
InChIKeyUKWFZBXTPYJPRV-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate

methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate (PubChem CID 106541901) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
PubChem CID106541901
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C13H13BrN2O3/c1-19-13(18)11(7-17)16-12-9-3-2-4-10(14)8(9)5-6-15-12/h2-6,11,17H,7H2,1H3,(H,15,16)
InChIKeyUKWFZBXTPYJPRV-UHFFFAOYSA-N
XLogP1.94
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate (CID 106541901) is methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1nccc2c(Br)cccc12.
What is the InChIKey of methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate?
The InChIKey is UKWFZBXTPYJPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-19-13(18)11(7-17)16-12-9-3-2-4-10(14)8(9)5-6-15-12/h2-6,11,17H,7H2,1H3,(H,15,16).
What are the key properties of methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate?
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate has a molecular weight of 325.16 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 106541901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).