4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

C30H38N4O6 — CID 24748890

IUPAC4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIInChI=1S/C29H36N4O4.CH2O2/c34-27-22-32(29(36)24-8-6-23(7-9-24)28(35)31-17-4-18-31)19-20-33(27)25-10-12-26(13-11-25)37-21-5-16-30-14-2-1-3-15-30;2-1-3/h6-13H,1-5,14-22H2;1H,(H,2,3)
InChIKeyJWVDVKRDYUKSCG-UHFFFAOYSA-N
MW550.66 g/mol
LogP2.98
Rot. Bonds8

About 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid

4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (PubChem CID 24748890) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.

Molecular Properties

Compound Name4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
PubChem CID24748890
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO
InChIInChI=1S/C29H36N4O4.CH2O2/c34-27-22-32(29(36)24-8-6-23(7-9-24)28(35)31-17-4-18-31)19-20-33(27)25-10-12-26(13-11-25)37-21-5-16-30-14-2-1-3-15-30;2-1-3/h6-13H,1-5,14-22H2;1H,(H,2,3)
InChIKeyJWVDVKRDYUKSCG-UHFFFAOYSA-N
XLogP2.98
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-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
4-[4-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
CID 24749961
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-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The IUPAC name of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid (CID 24748890) is 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid.
What is the SMILES notation for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The canonical SMILES for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCC1.O=CO.
What is the InChIKey of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
The InChIKey is JWVDVKRDYUKSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4.CH2O2/c34-27-22-32(29(36)24-8-6-23(7-9-24)28(35)31-17-4-18-31)19-20-33(27)25-10-12-26(13-11-25)37-21-5-16-30-14-2-1-3-15-30;2-1-3/h6-13H,1-5,14-22H2;1H,(H,2,3).
What are the key properties of 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid?
4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid has a molecular weight of 550.66 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid is sourced from PubChem (CID 24748890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).