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

C22H27N3O4 — CID 75437678

IUPACpropan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c1
InChIInChI=1S/C22H27N3O4/c1-17(2)29-22(28)19-8-9-25(20(26)14-19)16-21(27)24-12-10-23(11-13-24)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyTZQGOKZXUFPGBH-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.76
Rot. Bonds6

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

propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate (PubChem CID 75437678) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
PubChem CID75437678
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namepropan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate
SMILESCC(C)OC(=O)c1ccn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c1
InChIInChI=1S/C22H27N3O4/c1-17(2)29-22(28)19-8-9-25(20(26)14-19)16-21(27)24-12-10-23(11-13-24)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyTZQGOKZXUFPGBH-UHFFFAOYSA-N
XLogP1.76
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-1,1-dimethyl-1H,5H-furo[3,4-c]pyridine-3,4-dione
CID 70690179
N-(2-{4-[(6-methyl-2-oxo-2H-pyran-4-yl)oxy]piperidin-1-yl}-2-oxoethyl)benzamide
CID 76151485
Tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 56639745
methyl 4-but-3-enoyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 67465155
Methyl 4-(3-butenoyl)-3-(2-ethoxycarbonylvinyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
CID 67465156
Methyl 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 118213206
Methyl 1-[[3-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 118220651
Methyl 1-[[2,5-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 140287084
4-But-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728
ethyl (E)-3-[(2E)-4-[(3,4-difluorophenyl)methyl]-2-(1-hydroxyethylidene)-3-oxopiperazin-1-yl]-2-methylprop-2-enoate
CID 142901501
Methyl 1-[[2,3-difluoro-4-[(3-oxo-1,2-dihydropyrazin-4-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 144880619
Fumaric acid, monoamide, N-benzyl-N-phenethyl-, isopropyl ester
CID 91699601

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The IUPAC name of propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate (CID 75437678) is propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate is CC(C)OC(=O)c1ccn(CC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c1.
What is the InChIKey of propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
The InChIKey is TZQGOKZXUFPGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17(2)29-22(28)19-8-9-25(20(26)14-19)16-21(27)24-12-10-23(11-13-24)15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate?
propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxopyridine-4-carboxylate is sourced from PubChem (CID 75437678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).