3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile

C23H32N4O2 — CID 56586169

IUPAC3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
SMILESCC(C)c1cccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c1
InChIInChI=1S/C23H32N4O2/c1-16(2)18-6-5-7-20(12-18)27-15-19(13-22(27)28)23(29)26-10-8-25(9-11-26)21(14-24)17(3)4/h5-7,12,16-17,19,21H,8-11,13,15H2,1-4H3
InChIKeyXNKPYOGNAWQZAH-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.86
Rot. Bonds5

About 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile (PubChem CID 56586169) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
PubChem CID56586169
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
SMILESCC(C)c1cccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c1
InChIInChI=1S/C23H32N4O2/c1-16(2)18-6-5-7-20(12-18)27-15-19(13-22(27)28)23(29)26-10-8-25(9-11-26)21(14-24)17(3)4/h5-7,12,16-17,19,21H,8-11,13,15H2,1-4H3
InChIKeyXNKPYOGNAWQZAH-UHFFFAOYSA-N
XLogP2.86
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile with MolForge

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Related Compounds

2-[4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56585984
(4R)-1-(3-propan-2-ylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 39977915
4-(4-phenylpiperazine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 113186685
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326
N-[cyano-(2,4-difluorophenyl)methyl]-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 56584764
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29132211
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(3S)-5-oxo-1-(3-propan-2-ylphenyl)-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 30785844
N-(3-methylphenyl)-3-[2-oxo-4-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzamide
CID 50844521

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile (CID 56586169) is 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile is CC(C)c1cccc(N2CC(C(=O)N3CCN(C(C#N)C(C)C)CC3)CC2=O)c1.
What is the InChIKey of 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile?
The InChIKey is XNKPYOGNAWQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)18-6-5-7-20(12-18)27-15-19(13-22(27)28)23(29)26-10-8-25(9-11-26)21(14-24)17(3)4/h5-7,12,16-17,19,21H,8-11,13,15H2,1-4H3.
What are the key properties of 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile?
3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile has a molecular weight of 396.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56586169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).