1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid

C15H21N3O3 — CID 64563323

IUPAC1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCc1cccc(CNC(=O)N2CCCCCC2C(=O)O)n1
InChIInChI=1S/C15H21N3O3/c1-11-6-5-7-12(17-11)10-16-15(21)18-9-4-2-3-8-13(18)14(19)20/h5-7,13H,2-4,8-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyHFKQDZYWHBVAKF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.93
Rot. Bonds3

About 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid

1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 64563323) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid
PubChem CID64563323
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESCc1cccc(CNC(=O)N2CCCCCC2C(=O)O)n1
InChIInChI=1S/C15H21N3O3/c1-11-6-5-7-12(17-11)10-16-15(21)18-9-4-2-3-8-13(18)14(19)20/h5-7,13H,2-4,8-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyHFKQDZYWHBVAKF-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-hydroxy-1-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999350
1-[(1-methylpyrazol-3-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 82873458
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
1-(1,2-oxazol-3-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 81178491
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 106005540
1-[(1-methylpyrazol-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 82873969
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922682
(2R)-1-[(6-methyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923324
N-[(6-methyl-2-pyridinyl)methyl]cyclopropanecarboxamide
CID 61150907
2-[1-[(6-methyl-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 62675042
1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid (CID 64563323) is 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid is Cc1cccc(CNC(=O)N2CCCCCC2C(=O)O)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is HFKQDZYWHBVAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-6-5-7-12(17-11)10-16-15(21)18-9-4-2-3-8-13(18)14(19)20/h5-7,13H,2-4,8-10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid?
1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).