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

C20H20N4O5 — CID 109096981

IUPACmethyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C20H20N4O5/c1-29-20(28)14-5-2-3-6-15(14)22-18(26)16-7-4-8-17(21-16)19(27)24-11-9-23(13-25)10-12-24/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyCHMIBLILNMTDRJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.03
Rot. Bonds5

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

methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109096981) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109096981
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Namemethyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)n1
InChIInChI=1S/C20H20N4O5/c1-29-20(28)14-5-2-3-6-15(14)22-18(26)16-7-4-8-17(21-16)19(27)24-11-9-23(13-25)10-12-24/h2-8,13H,9-12H2,1H3,(H,22,26)
InChIKeyCHMIBLILNMTDRJ-UHFFFAOYSA-N
XLogP1.03
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-6-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096948
6-(4-formylpiperazine-1-carbonyl)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109094399
N-(2-chlorophenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094857
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 166213729
methyl 4-[[6-(azepane-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109099926
N-(2-ethylphenyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095186
methyl 2-[[2-(piperidine-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109081318
4-[6-(propan-2-ylamino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 84571130
N-[(2-fluorophenyl)methyl]-6-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096898
6-(4-formylpiperazine-1-carbonyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109096906
6-(4-ethylpiperazine-1-carbonyl)-N-(2-propan-2-yloxyphenyl)pyridine-2-carboxamide
CID 109096862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate (CID 109096981) is methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccc(C(=O)N2CCN(C=O)CC2)n1.
What is the InChIKey of methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is CHMIBLILNMTDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-29-20(28)14-5-2-3-6-15(14)22-18(26)16-7-4-8-17(21-16)19(27)24-11-9-23(13-25)10-12-24/h2-8,13H,9-12H2,1H3,(H,22,26).
What are the key properties of methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate?
methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-formylpiperazine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109096981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).