5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid

C15H14BrN3O2 — CID 154742405

IUPAC5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(CN2CCc3c(Br)cccc3C2)cn1
InChIInChI=1S/C15H14BrN3O2/c16-13-3-1-2-10-8-19(5-4-12(10)13)9-11-6-18-14(7-17-11)15(20)21/h1-3,6-7H,4-5,8-9H2,(H,20,21)
InChIKeyRUVXFVFOUBDLJP-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.50
Rot. Bonds3

About 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid

5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid (PubChem CID 154742405) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid
PubChem CID154742405
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(CN2CCc3c(Br)cccc3C2)cn1
InChIInChI=1S/C15H14BrN3O2/c16-13-3-1-2-10-8-19(5-4-12(10)13)9-11-6-18-14(7-17-11)15(20)21/h1-3,6-7H,4-5,8-9H2,(H,20,21)
InChIKeyRUVXFVFOUBDLJP-UHFFFAOYSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid (CID 154742405) is 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(CN2CCc3c(Br)cccc3C2)cn1.
What is the InChIKey of 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid?
The InChIKey is RUVXFVFOUBDLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-3-1-2-10-8-19(5-4-12(10)13)9-11-6-18-14(7-17-11)15(20)21/h1-3,6-7H,4-5,8-9H2,(H,20,21).
What are the key properties of 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid?
5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid has a molecular weight of 348.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 154742405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).