methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

C19H20N4O4 — CID 109230985

IUPACmethyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C19H20N4O4/c1-27-19(26)14-2-4-16(5-3-14)21-18(25)15-10-17(12-20-11-15)23-8-6-22(13-24)7-9-23/h2-5,10-13H,6-9H2,1H3,(H,21,25)
InChIKeyAMBNBAZYUCQGBV-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.40
Rot. Bonds5

About methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109230985) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109230985
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C19H20N4O4/c1-27-19(26)14-2-4-16(5-3-14)21-18(25)15-10-17(12-20-11-15)23-8-6-22(13-24)7-9-23/h2-5,10-13H,6-9H2,1H3,(H,21,25)
InChIKeyAMBNBAZYUCQGBV-UHFFFAOYSA-N
XLogP1.40
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-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-ethylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230941
N-(4-fluorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230952
methyl 4-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240867
5-(4-formylpiperazin-1-yl)-N-(2-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109230971
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269
N-(2-chlorophenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230953
N-(2-tert-butylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230949
methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231260
N-(4-acetamidophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225827
3,4-dichloro-N-[4-(4-formylpiperazin-1-yl)phenyl]benzamide
CID 112981690
N-(4-acetamidophenyl)-5-(azepan-1-yl)pyridine-3-carboxamide
CID 109241376
5-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109226589

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (CID 109230985) is methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C=O)CC3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is AMBNBAZYUCQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-27-19(26)14-2-4-16(5-3-14)21-18(25)15-10-17(12-20-11-15)23-8-6-22(13-24)7-9-23/h2-5,10-13H,6-9H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109230985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).