6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid

C20H21N3O4 — CID 119181942

IUPAC6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C20H21N3O4/c24-18(16-6-5-7-17(22-16)20(26)27)21-15-10-8-14(9-11-15)19(25)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13H2,(H,21,24)(H,26,27)
InChIKeySCTAMLUFZALKRN-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.05
Rot. Bonds4

About 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid

6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119181942) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID119181942
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)n1
InChIInChI=1S/C20H21N3O4/c24-18(16-6-5-7-17(22-16)20(26)27)21-15-10-8-14(9-11-15)19(25)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13H2,(H,21,24)(H,26,27)
InChIKeySCTAMLUFZALKRN-UHFFFAOYSA-N
XLogP3.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099926
N-(4-acetamidophenyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095228
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549
6-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 109099901
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094899

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid (CID 119181942) is 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)n1.
What is the InChIKey of 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is SCTAMLUFZALKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-18(16-6-5-7-17(22-16)20(26)27)21-15-10-8-14(9-11-15)19(25)23-12-3-1-2-4-13-23/h5-11H,1-4,12-13H2,(H,21,24)(H,26,27).
What are the key properties of 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid?
6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).