methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate

C19H24N4O3 — CID 54368816

IUPACmethyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)C(=O)C2)CC1
InChIInChI=1S/C19H24N4O3/c1-26-19(25)14-21-8-6-16(7-9-21)22-10-11-23(18(24)13-22)17-4-2-15(12-20)3-5-17/h2-5,16H,6-11,13-14H2,1H3
InChIKeyURRUIZYGEQAKLX-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate

methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 54368816) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
PubChem CID54368816
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namemethyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)C(=O)C2)CC1
InChIInChI=1S/C19H24N4O3/c1-26-19(25)14-21-8-6-16(7-9-21)22-10-11-23(18(24)13-22)17-4-2-15(12-20)3-5-17/h2-5,16H,6-11,13-14H2,1H3
InChIKeyURRUIZYGEQAKLX-UHFFFAOYSA-N
XLogP0.84
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
methyl 2-[3-[4-(4-cyanophenyl)phenyl]-2-oxoimidazolidin-1-yl]acetate
CID 15035936
methyl 2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetate
CID 69424198
methyl 3-[1-(4-cyanophenyl)-2-oxo-3-phenyl-1,3-diazinan-4-yl]propanoate
CID 67628443
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
methyl 2-[5-[(4-cyanophenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 139686157
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70706711
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 54276577
4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
CID 70763038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate (CID 54368816) is methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate is COC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)C(=O)C2)CC1.
What is the InChIKey of methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is URRUIZYGEQAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-26-19(25)14-21-8-6-16(7-9-21)22-10-11-23(18(24)13-22)17-4-2-15(12-20)3-5-17/h2-5,16H,6-11,13-14H2,1H3.
What are the key properties of methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate?
methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 356.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 54368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).