5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid

C14H14N2O2 — CID 117357645

IUPAC5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3cnccc23)C1
InChIInChI=1S/C14H14N2O2/c17-14(18)10-6-13(16-8-10)12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7,10,13,16H,6,8H2,(H,17,18)
InChIKeyISCJEZBLDDGIRF-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.97
Rot. Bonds2

About 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid

5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid (PubChem CID 117357645) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
PubChem CID117357645
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cccc3cnccc23)C1
InChIInChI=1S/C14H14N2O2/c17-14(18)10-6-13(16-8-10)12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7,10,13,16H,6,8H2,(H,17,18)
InChIKeyISCJEZBLDDGIRF-UHFFFAOYSA-N
XLogP1.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid (CID 117357645) is 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cccc3cnccc23)C1.
What is the InChIKey of 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ISCJEZBLDDGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)10-6-13(16-8-10)12-3-1-2-9-7-15-5-4-11(9)12/h1-5,7,10,13,16H,6,8H2,(H,17,18).
What are the key properties of 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid?
5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117357645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).