4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid

C28H32N4O5 — CID 24749961

IUPAC4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIInChI=1S/C27H30N4O3.CH2O2/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22;2-1-3/h4-11,22,25H,1-3,12-17,19H2;1H,(H,2,3)
InChIKeyIBEQZETWFPHMMF-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.14
Rot. Bonds5

About 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid

4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid (PubChem CID 24749961) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid.

Molecular Properties

Compound Name4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
PubChem CID24749961
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIInChI=1S/C27H30N4O3.CH2O2/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22;2-1-3/h4-11,22,25H,1-3,12-17,19H2;1H,(H,2,3)
InChIKeyIBEQZETWFPHMMF-UHFFFAOYSA-N
XLogP3.14
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-Difluorophenyl)carbonyl]-1-[4-({3-[(2R)-2-methyl-1-pyrrolidinyl]propyl)oxy)phenyl]-2-piperazinone, formate salt
CID 24748995
4-(4-Methylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;hydrochloride
CID 24748804
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24748890
4-(4-fluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24748991
formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
CID 24748993
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylbenzoyl)piperazin-2-one;hydrochloride
CID 24749184
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-fluorobenzoyl)piperazin-2-one;hydrochloride
CID 24749185
4-[4-(Azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
CID 24749292
4-(4-Fluorobenzoyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24749722
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749841
Formic acid;4-[3-oxo-4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazine-1-carbonyl]benzonitrile
CID 24749958
1-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid
CID 24749962

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid?
The IUPAC name of 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid (CID 24749961) is 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid.
What is the SMILES notation for 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid?
The canonical SMILES for 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid is N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO.
What is the InChIKey of 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid?
The InChIKey is IBEQZETWFPHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.CH2O2/c28-18-20-4-6-21(7-5-20)27(33)30-16-17-31(26(32)19-30)23-8-10-24(11-9-23)34-25-12-14-29(15-13-25)22-2-1-3-22;2-1-3/h4-11,22,25H,1-3,12-17,19H2;1H,(H,2,3).
What are the key properties of 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid?
4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid has a molecular weight of 504.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid is sourced from PubChem (CID 24749961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).