(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid

C20H19N3O2 — CID 139559942

IUPAC(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid
SMILESNc1cnc(N2C[C@H](c3ccccc3)C[C@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C20H19N3O2/c21-17-11-22-19(16-9-5-4-8-15(16)17)23-12-14(10-18(23)20(24)25)13-6-2-1-3-7-13/h1-9,11,14,18H,10,12,21H2,(H,24,25)/t14-,18+/m1/s1
InChIKeyFLSHQCTXGHMMCW-KDOFPFPSSA-N
MW333.39 g/mol
LogP3.26
Rot. Bonds3

About (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 139559942) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID139559942
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid
SMILESNc1cnc(N2C[C@H](c3ccccc3)C[C@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C20H19N3O2/c21-17-11-22-19(16-9-5-4-8-15(16)17)23-12-14(10-18(23)20(24)25)13-6-2-1-3-7-13/h1-9,11,14,18H,10,12,21H2,(H,24,25)/t14-,18+/m1/s1
InChIKeyFLSHQCTXGHMMCW-KDOFPFPSSA-N
XLogP3.26
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid (CID 139559942) is (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid is Nc1cnc(N2C[C@H](c3ccccc3)C[C@H]2C(=O)O)c2ccccc12.
What is the InChIKey of (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is FLSHQCTXGHMMCW-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H19N3O2/c21-17-11-22-19(16-9-5-4-8-15(16)17)23-12-14(10-18(23)20(24)25)13-6-2-1-3-7-13/h1-9,11,14,18H,10,12,21H2,(H,24,25)/t14-,18+/m1/s1.
What are the key properties of (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-aminoisoquinolin-1-yl)-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139559942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).