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

C20H22N4O4 — CID 109104507

IUPACmethyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(C(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-23-7-9-24(10-8-23)19(26)16-11-15(12-21-13-16)18(25)22-17-5-3-14(4-6-17)20(27)28-2/h3-6,11-13H,7-10H2,1-2H3,(H,22,25)
InChIKeyULWPDFXEDXOPLJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.51
Rot. Bonds4

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

methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109104507) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109104507
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cncc(C(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-23-7-9-24(10-8-23)19(26)16-11-15(12-21-13-16)18(25)22-17-5-3-14(4-6-17)20(27)28-2/h3-6,11-13H,7-10H2,1-2H3,(H,22,25)
InChIKeyULWPDFXEDXOPLJ-UHFFFAOYSA-N
XLogP1.51
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(4-methylpiperidine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate
CID 109103267
N-(3,4-difluorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104531
N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104452
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104512
N-(4-acetamidophenyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102613
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
N-(4-methoxyphenyl)-5-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 109103828
N-[4-[[5-(4-methylpiperazine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109230186
N-(2-methoxyethyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103395
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
N-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
CID 109102585
N-(4-acetamidophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate (CID 109104507) is methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cncc(C(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is ULWPDFXEDXOPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-23-7-9-24(10-8-23)19(26)16-11-15(12-21-13-16)18(25)22-17-5-3-14(4-6-17)20(27)28-2/h3-6,11-13H,7-10H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate?
methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-methylpiperazine-1-carbonyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109104507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).