1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid

C14H19N3O3 — CID 79043925

IUPAC1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid
SMILESCc1ncccc1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-10-11(6-5-8-15-10)16-14(20)17-9-4-2-3-7-12(17)13(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyIMGGAGVMWXXPTD-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.25
Rot. Bonds2

About 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid

1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid (PubChem CID 79043925) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid
PubChem CID79043925
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid
SMILESCc1ncccc1NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-10-11(6-5-8-15-10)16-14(20)17-9-4-2-3-7-12(17)13(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyIMGGAGVMWXXPTD-UHFFFAOYSA-N
XLogP2.25
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methyl-3-pyridinyl)sulfamoyl]piperidine-2-carboxylic acid
CID 79042560
1-[2-(3-methyl-2-pyridinyl)acetyl]azepane-2-carboxylic acid
CID 107147224
1-(3-methylpyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64560694
(2R)-1-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922581
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
1-(3-methylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 62339102
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
2-[1-[(2-methyl-3-pyridinyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79606453
1-[(4-iodophenyl)carbamoyl]azepane-2-carboxylic acid
CID 64561737
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
(2S)-1-[2-(3-methyl-2-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 107147142

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid (CID 79043925) is 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid is Cc1ncccc1NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid?
The InChIKey is IMGGAGVMWXXPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-11(6-5-8-15-10)16-14(20)17-9-4-2-3-7-12(17)13(18)19/h5-6,8,12H,2-4,7,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid?
1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-pyridinyl)carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 79043925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).