3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile

C21H24N4O5 — CID 155501347

IUPAC3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C21H24N4O5/c1-14-10-25(21(28)23-20(14)27)12-19(26)24-7-3-4-16(11-24)13-30-17-6-5-15(9-22)8-18(17)29-2/h5-6,8,10,16H,3-4,7,11-13H2,1-2H3,(H,23,27,28)
InChIKeyLERYAANNPFDFBS-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.04
Rot. Bonds6

About 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile

3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile (PubChem CID 155501347) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile
PubChem CID155501347
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1
InChIInChI=1S/C21H24N4O5/c1-14-10-25(21(28)23-20(14)27)12-19(26)24-7-3-4-16(11-24)13-30-17-6-5-15(9-22)8-18(17)29-2/h5-6,8,10,16H,3-4,7,11-13H2,1-2H3,(H,23,27,28)
InChIKeyLERYAANNPFDFBS-UHFFFAOYSA-N
XLogP1.04
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125
3-methoxy-4-[[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methoxy]benzonitrile
CID 155918127
N-(2-chloro-6-methylphenyl)-3-[(4-cyano-2-methoxyphenoxy)methyl]piperidine-1-carboxamide
CID 155501859
4-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155504197
3-methoxy-4-[[1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methoxy]benzonitrile
CID 155495681
5-methyl-1-[2-oxo-2-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]pyrimidine-2,4-dione
CID 99937306
N-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
CID 72837742
3-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 72937568
3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
CID 155915213
1-[2-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 95860963
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 45220082

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile (CID 155501347) is 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile is COc1cc(C#N)ccc1OCC1CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1.
What is the InChIKey of 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is LERYAANNPFDFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-14-10-25(21(28)23-20(14)27)12-19(26)24-7-3-4-16(11-24)13-30-17-6-5-15(9-22)8-18(17)29-2/h5-6,8,10,16H,3-4,7,11-13H2,1-2H3,(H,23,27,28).
What are the key properties of 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile?
3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 412.45 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 155501347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).