1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid

C17H23N3O3 — CID 119356013

IUPAC1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H23N3O3/c21-16(20-11-5-6-14(20)17(22)23)13-7-8-15(18-12-13)19-9-3-1-2-4-10-19/h7-8,12,14H,1-6,9-11H2,(H,22,23)
InChIKeyFUMQDMLOGOYTKK-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.15
Rot. Bonds3

About 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid

1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356013) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119356013
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C17H23N3O3/c21-16(20-11-5-6-14(20)17(22)23)13-7-8-15(18-12-13)19-9-3-1-2-4-10-19/h7-8,12,14H,1-6,9-11H2,(H,22,23)
InChIKeyFUMQDMLOGOYTKK-UHFFFAOYSA-N
XLogP2.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371097
(2S)-1-[6-(4-methylpiperidin-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366174
(2R)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921306
(2S)-1-(6-carbamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 125147875
1-[6-(azepan-1-yl)pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 102554636
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423
(2R)-1-[6-(methylcarbamoyl)pyridine-3-carbonyl]piperidine-2-carboxylic acid
CID 120537319
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 119435141
(3-aminopiperidin-1-yl)-[6-(azepan-1-yl)-3-pyridinyl]methanone
CID 119378158
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-(5-carbamoylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 119137717

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119356013) is 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FUMQDMLOGOYTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-16(20-11-5-6-14(20)17(22)23)13-7-8-15(18-12-13)19-9-3-1-2-4-10-19/h7-8,12,14H,1-6,9-11H2,(H,22,23).
What are the key properties of 1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid?
1-[6-(azepan-1-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.15, 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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).