1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid

C15H15BrN2O2 — CID 106536499

IUPAC1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2nccc3c(Br)cccc23)C1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-9-6-8-18(13(9)15(19)20)14-11-3-2-4-12(16)10(11)5-7-17-14/h2-5,7,9,13H,6,8H2,1H3,(H,19,20)
InChIKeyTUTXPCXAXNFSOL-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.30
Rot. Bonds2

About 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid

1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 106536499) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID106536499
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2nccc3c(Br)cccc23)C1C(=O)O
InChIInChI=1S/C15H15BrN2O2/c1-9-6-8-18(13(9)15(19)20)14-11-3-2-4-12(16)10(11)5-7-17-14/h2-5,7,9,13H,6,8H2,1H3,(H,19,20)
InChIKeyTUTXPCXAXNFSOL-UHFFFAOYSA-N
XLogP3.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
CID 107070279
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
CID 106536465
7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106536262
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
CID 106540909
5-bromoisoquinoline-1-carboxylic acid
CID 71303705
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-2-carboxylic acid
CID 107070379
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
3-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 107070440
3-methyl-1-[2-(methylcarbamoyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 102776437

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid (CID 106536499) is 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(c2nccc3c(Br)cccc23)C1C(=O)O.
What is the InChIKey of 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is TUTXPCXAXNFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-9-6-8-18(13(9)15(19)20)14-11-3-2-4-12(16)10(11)5-7-17-14/h2-5,7,9,13H,6,8H2,1H3,(H,19,20).
What are the key properties of 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid?
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 335.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106536499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).