1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid

C15H14N2O3 — CID 119355718

IUPAC1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc2cnccc12
InChIInChI=1S/C15H14N2O3/c18-14(17-8-2-5-13(17)15(19)20)12-4-1-3-10-9-16-7-6-11(10)12/h1,3-4,6-7,9,13H,2,5,8H2,(H,19,20)
InChIKeyPQPSSRKAGMYKPF-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.92
Rot. Bonds2

About 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid

1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119355718) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119355718
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cccc2cnccc12
InChIInChI=1S/C15H14N2O3/c18-14(17-8-2-5-13(17)15(19)20)12-4-1-3-10-9-16-7-6-11(10)12/h1,3-4,6-7,9,13H,2,5,8H2,(H,19,20)
InChIKeyPQPSSRKAGMYKPF-UHFFFAOYSA-N
XLogP1.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 120515002
(2S)-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81446552
(2R)-1-(2-methylquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 140517997
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120514918
1-(3-chloropyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 66462594
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
1-(3-bromonaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355915
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
CID 167876887
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 119355718) is 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cccc2cnccc12.
What is the InChIKey of 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PQPSSRKAGMYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-14(17-8-2-5-13(17)15(19)20)12-4-1-3-10-9-16-7-6-11(10)12/h1,3-4,6-7,9,13H,2,5,8H2,(H,19,20).
What are the key properties of 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid?
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).