1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid

C18H25N3O3 — CID 102554636

IUPAC1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccc(N3CCCCCC3)nc2)C1
InChIInChI=1S/C18H25N3O3/c22-17(21-11-5-6-15(13-21)18(23)24)14-7-8-16(19-12-14)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2,(H,23,24)
InChIKeyQVUYLFUCYARJRH-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.40
Rot. Bonds3

About 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid

1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 102554636) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID102554636
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2ccc(N3CCCCCC3)nc2)C1
InChIInChI=1S/C18H25N3O3/c22-17(21-11-5-6-15(13-21)18(23)24)14-7-8-16(19-12-14)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2,(H,23,24)
InChIKeyQVUYLFUCYARJRH-UHFFFAOYSA-N
XLogP2.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 119378158
(3-aminopiperidin-1-yl)-(6-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119378111
3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
CID 95194229
N-(2-aminoethyl)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxamide
CID 119479939
(3S)-1-[6-(dimethylamino)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 81120843
(2S)-4-[6-(azepan-1-yl)pyridine-3-carbonyl]morpholine-2-carboxylic acid
CID 125120657
1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356013
(2R)-1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371097
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
CID 95206981
1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95211661
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 95332115

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid (CID 102554636) is 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2ccc(N3CCCCCC3)nc2)C1.
What is the InChIKey of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QVUYLFUCYARJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(21-11-5-6-15(13-21)18(23)24)14-7-8-16(19-12-14)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2,(H,23,24).
What are the key properties of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid?
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 102554636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).