(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid

C19H17N3O3S — CID 166518448

IUPAC(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H17N3O3S/c23-18(21-16-4-1-3-12-9-20-7-6-13(12)16)15-11-22(19(24)25)10-14(15)17-5-2-8-26-17/h1-9,14-15H,10-11H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyORDIQZZFOFWVSJ-GJZGRUSLSA-N
MW367.43 g/mol
LogP3.63
Rot. Bonds3

About (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid

(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 166518448) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
PubChem CID166518448
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H17N3O3S/c23-18(21-16-4-1-3-12-9-20-7-6-13(12)16)15-11-22(19(24)25)10-14(15)17-5-2-8-26-17/h1-9,14-15H,10-11H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1
InChIKeyORDIQZZFOFWVSJ-GJZGRUSLSA-N
XLogP3.63
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid (CID 166518448) is (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid is O=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1cccs1.
What is the InChIKey of (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is ORDIQZZFOFWVSJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(21-16-4-1-3-12-9-20-7-6-13(12)16)15-11-22(19(24)25)10-14(15)17-5-2-8-26-17/h1-9,14-15H,10-11H2,(H,21,23)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid?
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166518448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).