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

C21H23N3O4 — CID 109090698

IUPACmethyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(=O)N3CCCCCC3)ccn2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)15-6-8-17(9-7-15)23-19(25)18-14-16(10-11-22-18)20(26)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)
InChIKeyHZKDSWFMOFJSPN-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.14
Rot. Bonds4

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

methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109090698) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109090698
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C(=O)N3CCCCCC3)ccn2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)15-6-8-17(9-7-15)23-19(25)18-14-16(10-11-22-18)20(26)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)
InChIKeyHZKDSWFMOFJSPN-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-[[4-(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-phenyl-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081096
4-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109090699
N-(4-piperidin-1-ylphenyl)-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080459
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099926
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
2-(azepane-1-carbonyl)-N-(4-chlorophenyl)pyridine-4-carboxamide
CID 109090752
4-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]pyridine-2-carboxamide
CID 99249750
N-(4-bromophenyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081299
2-(azepane-1-carbonyl)-N-(4-propan-2-ylphenyl)pyridine-4-carboxamide
CID 109090742
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
4-(4-acetylpiperazine-1-carbonyl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109084898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (CID 109090698) is methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C(=O)N3CCCCCC3)ccn2)cc1.
What is the InChIKey of methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is HZKDSWFMOFJSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-21(27)15-6-8-17(9-7-15)23-19(25)18-14-16(10-11-22-18)20(26)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
methyl 4-[[4-(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-[[4-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109090698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).