2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid

C20H23N3O3 — CID 53094075

IUPAC2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C20H23N3O3/c1-14-7-6-8-15(11-14)19(24)22-16-12-17(20(25)26)18(21-13-16)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyMPPVTDFFPNFPBM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.72
Rot. Bonds4

About 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid

2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094075) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53094075
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C20H23N3O3/c1-14-7-6-8-15(11-14)19(24)22-16-12-17(20(25)26)18(21-13-16)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyMPPVTDFFPNFPBM-UHFFFAOYSA-N
XLogP3.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 122298426
2-(4-acetylpiperazin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094502
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53094149
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 95075697
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636
N-[6-(cyclohexylamino)-3-pyridinyl]-3-methylbenzamide
CID 113010050
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 121112848
5-benzamido-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 95075744
N-(3-amino-4-piperidin-1-ylphenyl)-3-methylbenzamide
CID 91676338
2-(azocan-1-yl)-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024812

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid (CID 53094075) is 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid is Cc1cccc(C(=O)Nc2cnc(N3CCCCCC3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is MPPVTDFFPNFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-7-6-8-15(11-14)19(24)22-16-12-17(20(25)26)18(21-13-16)23-9-4-2-3-5-10-23/h6-8,11-13H,2-5,9-10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid?
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).