2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H28N4O2 — CID 52588049

IUPAC2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(2)16-19-5-7-20(8-6-19)22(29)9-10-23(30)27-12-14-28(15-13-27)24-21(17-25)4-3-11-26-24/h3-8,11,18H,9-10,12-16H2,1-2H3
InChIKeyMEMQNXLIGADVDS-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 52588049) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID52588049
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-18(2)16-19-5-7-20(8-6-19)22(29)9-10-23(30)27-12-14-28(15-13-27)24-21(17-25)4-3-11-26-24/h3-8,11,18H,9-10,12-16H2,1-2H3
InChIKeyMEMQNXLIGADVDS-UHFFFAOYSA-N
XLogP3.46
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

1-[4-(2-methylpropyl)phenyl]-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 52587966
2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 17424248
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
N-[3-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 55455916
2-[4-[3-(3,5-dimethylphenoxy)propanoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833378
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
2-[4-[2-(4-butyl-N-methylanilino)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;ethane
CID 145475582
1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55690688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 52588049) is 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MEMQNXLIGADVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18(2)16-19-5-7-20(8-6-19)22(29)9-10-23(30)27-12-14-28(15-13-27)24-21(17-25)4-3-11-26-24/h3-8,11,18H,9-10,12-16H2,1-2H3.
What are the key properties of 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 52588049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).