methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate

C20H22N4O4 — CID 3162283

IUPACmethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)18-6-5-15(20(27)28-2)12-17(18)22-19(26)16-4-3-7-21-13-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)
InChIKeyMCSGCSJGVKBADA-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.79
Rot. Bonds4

About methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate

methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate (PubChem CID 3162283) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
PubChem CID3162283
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1
InChIInChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)18-6-5-15(20(27)28-2)12-17(18)22-19(26)16-4-3-7-21-13-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,26)
InChIKeyMCSGCSJGVKBADA-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate (CID 3162283) is methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate is COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cccnc2)c1.
What is the InChIKey of methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
The InChIKey is MCSGCSJGVKBADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-14(25)23-8-10-24(11-9-23)18-6-5-15(20(27)28-2)12-17(18)22-19(26)16-4-3-7-21-13-16/h3-7,12-13H,8-11H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate?
methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 3162283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).