2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid

C16H21N3O4 — CID 122055052

IUPAC2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)NCCCN2CCCCCC2=O)c1
InChIInChI=1S/C16H21N3O4/c20-14-5-2-1-3-9-19(14)10-4-7-18-15(21)13-11-12(16(22)23)6-8-17-13/h6,8,11H,1-5,7,9-10H2,(H,18,21)(H,22,23)
InChIKeyLZDFCXVAUFCXPM-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid

2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055052) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
PubChem CID122055052
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(=O)NCCCN2CCCCCC2=O)c1
InChIInChI=1S/C16H21N3O4/c20-14-5-2-1-3-9-19(14)10-4-7-18-15(21)13-11-12(16(22)23)6-8-17-13/h6,8,11H,1-5,7,9-10H2,(H,18,21)(H,22,23)
InChIKeyLZDFCXVAUFCXPM-UHFFFAOYSA-N
XLogP1.30
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-4-carboxamide
CID 117094373
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 63048000
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
N-[2-(2-oxopiperidin-1-yl)ethyl]pyridine-2-carboxamide
CID 110743641
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902
2-(butylcarbamoyl)pyridine-4-carboxylic acid
CID 122055000
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-4-carboxamide
CID 117080929
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 72894736
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 117080691

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid (CID 122055052) is 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C(=O)NCCCN2CCCCCC2=O)c1.
What is the InChIKey of 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid?
The InChIKey is LZDFCXVAUFCXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-14-5-2-1-3-9-19(14)10-4-7-18-15(21)13-11-12(16(22)23)6-8-17-13/h6,8,11H,1-5,7,9-10H2,(H,18,21)(H,22,23).
What are the key properties of 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid?
2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxoazepan-1-yl)propylcarbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).