3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid

C21H18N2O3 — CID 166790511

IUPAC3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(c1cccc2cnccc12)C1CN(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C21H18N2O3/c24-20(17-8-4-7-15-11-22-10-9-16(15)17)19-13-23(21(25)26)12-18(19)14-5-2-1-3-6-14/h1-11,18-19H,12-13H2,(H,25,26)
InChIKeyPQZXRGPABUQHSG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.81
Rot. Bonds3

About 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid

3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid (PubChem CID 166790511) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
PubChem CID166790511
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
SMILESO=C(c1cccc2cnccc12)C1CN(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C21H18N2O3/c24-20(17-8-4-7-15-11-22-10-9-16(15)17)19-13-23(21(25)26)12-18(19)14-5-2-1-3-6-14/h1-11,18-19H,12-13H2,(H,25,26)
InChIKeyPQZXRGPABUQHSG-UHFFFAOYSA-N
XLogP3.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-5-yl-(2-phenylcyclopropyl)methanone
CID 114970918
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 166790482
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
isoquinolin-5-yl-(2-methylpyrrolidin-3-yl)methanone
CID 116592253
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448
(3R,4S)-1-tert-butyl-N-(isoquinolin-5-ylmethyl)-4-phenylpyrrolidine-3-carboxamide
CID 175788253
isoquinolin-5-yl-(2-methyloxolan-3-yl)methanone
CID 114970982
(3R,4S)-3-[methyl-(3-pyridin-3-ylphenyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 166790427
N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
CID 158403955
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
isoquinolin-5-yl-(3-methylpiperidin-4-yl)methanone
CID 114278955
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid (CID 166790511) is 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid is O=C(c1cccc2cnccc12)C1CN(C(=O)O)CC1c1ccccc1.
What is the InChIKey of 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is PQZXRGPABUQHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(17-8-4-7-15-11-22-10-9-16(15)17)19-13-23(21(25)26)12-18(19)14-5-2-1-3-6-14/h1-11,18-19H,12-13H2,(H,25,26).
What are the key properties of 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid?
3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166790511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).