1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid

C17H17N3O3 — CID 117099765

IUPAC1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid
SMILESN#CCn1c(=O)ccc2cc(N3CCCC(C(=O)O)C3)ccc21
InChIInChI=1S/C17H17N3O3/c18-7-9-20-15-5-4-14(10-12(15)3-6-16(20)21)19-8-1-2-13(11-19)17(22)23/h3-6,10,13H,1-2,8-9,11H2,(H,22,23)
InChIKeyOOTUASGYXKAJPB-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.83
Rot. Bonds3

About 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid

1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid (PubChem CID 117099765) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid
PubChem CID117099765
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid
SMILESN#CCn1c(=O)ccc2cc(N3CCCC(C(=O)O)C3)ccc21
InChIInChI=1S/C17H17N3O3/c18-7-9-20-15-5-4-14(10-12(15)3-6-16(20)21)19-8-1-2-13(11-19)17(22)23/h3-6,10,13H,1-2,8-9,11H2,(H,22,23)
InChIKeyOOTUASGYXKAJPB-UHFFFAOYSA-N
XLogP1.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-oxo-1-prop-2-enylquinolin-6-yl)piperidine-3-carboxylic acid
CID 117099763
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
1-(2-cyano-6-methyl-4-pyridinyl)piperidine-3-carboxylic acid
CID 122051050
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
1-(2-oxo-1,3-dihydroindol-5-yl)piperidine-3-carboxylic acid
CID 117099453
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
1-[4-(2-aminoacetyl)phenyl]piperidine-3-carboxylic acid
CID 83971736
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
CID 83967234
1-(3-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 174980645

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid (CID 117099765) is 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid is N#CCn1c(=O)ccc2cc(N3CCCC(C(=O)O)C3)ccc21.
What is the InChIKey of 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid?
The InChIKey is OOTUASGYXKAJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-7-9-20-15-5-4-14(10-12(15)3-6-16(20)21)19-8-1-2-13(11-19)17(22)23/h3-6,10,13H,1-2,8-9,11H2,(H,22,23).
What are the key properties of 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid?
1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-2-oxoquinolin-6-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 117099765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).