1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid

C14H13BrN2O2 — CID 106536146

IUPAC1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc3c(Br)cccc23)C1
InChIInChI=1S/C14H13BrN2O2/c15-12-3-1-2-11-10(12)4-6-16-13(11)17-7-5-9(8-17)14(18)19/h1-4,6,9H,5,7-8H2,(H,18,19)
InChIKeyPKNLRQMZISSDJE-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.91
Rot. Bonds2

About 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid

1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid (PubChem CID 106536146) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
PubChem CID106536146
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nccc3c(Br)cccc23)C1
InChIInChI=1S/C14H13BrN2O2/c15-12-3-1-2-11-10(12)4-6-16-13(11)17-7-5-9(8-17)14(18)19/h1-4,6,9H,5,7-8H2,(H,18,19)
InChIKeyPKNLRQMZISSDJE-UHFFFAOYSA-N
XLogP2.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
CID 106540909
1-(8-bromoquinazolin-4-yl)pyrrolidine-3-carboxamide
CID 56815478
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
[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166600752
1-(8-bromoquinolin-4-yl)pyrrolidine-3-carboxamide
CID 133283487
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
5-bromoisoquinoline-1-carboxylic acid
CID 71303705
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid (CID 106536146) is 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nccc3c(Br)cccc23)C1.
What is the InChIKey of 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is PKNLRQMZISSDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c15-12-3-1-2-11-10(12)4-6-16-13(11)17-7-5-9(8-17)14(18)19/h1-4,6,9H,5,7-8H2,(H,18,19).
What are the key properties of 1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid?
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 321.17 g/mol, XLogP of 2.91, 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)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106536146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).