methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate

C21H23N3O4 — CID 109099926

IUPACmethyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)15-9-11-16(12-10-15)22-19(25)17-7-6-8-18(23-17)20(26)24-13-4-2-3-5-14-24/h6-12H,2-5,13-14H2,1H3,(H,22,25)
InChIKeyZVFJJQPWKQGZTJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.14
Rot. Bonds4

About methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate

methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109099926) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109099926
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)15-9-11-16(12-10-15)22-19(25)17-7-6-8-18(23-17)20(26)24-13-4-2-3-5-14-24/h6-12H,2-5,13-14H2,1H3,(H,22,25)
InChIKeyZVFJJQPWKQGZTJ-UHFFFAOYSA-N
XLogP3.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095228
methyl 4-[[6-(3-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099751
6-[[4-(azepane-1-carbonyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119181942
methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109090698
6-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 109099901
methyl 4-[[6-(cyclohexylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109095382
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094899
methyl 4-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 31703569
ethyl 4-[[6-(4-methylpiperidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109095536
6-(azepane-1-carbonyl)-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 109099941
N-(2,6-dichlorophenyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095252
6-(4-acetylpiperazine-1-carbonyl)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109097056

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (CID 109099926) is methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is ZVFJJQPWKQGZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-21(27)15-9-11-16(12-10-15)22-19(25)17-7-6-8-18(23-17)20(26)24-13-4-2-3-5-14-24/h6-12H,2-5,13-14H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109099926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).