[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate

C20H23N3O4 — CID 55995466

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C20H23N3O4/c1-21-8-7-17(13-18(21)24)20(26)27-15-19(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyIDXJDCMTRRABDZ-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.89
Rot. Bonds5

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate (PubChem CID 55995466) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
PubChem CID55995466
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C20H23N3O4/c1-21-8-7-17(13-18(21)24)20(26)27-15-19(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyIDXJDCMTRRABDZ-UHFFFAOYSA-N
XLogP0.89
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
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CID 24686324
5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70690179
Ethyl (4-benzylpiperazin-1-yl)(oxo)acetate
CID 3255796
methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 67465155
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CID 67465156
4-Benzyl-3-methylidene-1-oxa-4-azaspiro[5.5]undeca-7,10-diene-2,5,9-trione
CID 71492274
methyl (Z)-3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate (CID 55995466) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate is Cn1ccc(C(=O)OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1=O.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate?
The InChIKey is IDXJDCMTRRABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-8-7-17(13-18(21)24)20(26)27-15-19(25)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 55995466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).