1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid

C29H37N3O7S — CID 24749294

IUPAC1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIInChI=1S/C28H35N3O5S.CH2O2/c1-37(34,35)26-12-6-21(7-13-26)28(33)30-18-19-31(27(32)20-30)23-8-10-24(11-9-23)36-25-14-16-29(17-15-25)22-4-2-3-5-22;2-1-3/h6-13,22,25H,2-5,14-20H2,1H3;1H,(H,2,3)
InChIKeyBPDXEOHDRPKAKE-UHFFFAOYSA-N
MW571.70 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid

1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid (PubChem CID 24749294) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid.

Molecular Properties

Compound Name1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
PubChem CID24749294
Molecular FormulaC29H37N3O7S
Molecular Weight571.70 g/mol
Exact Mass571.24
IUPAC Name1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIInChI=1S/C28H35N3O5S.CH2O2/c1-37(34,35)26-12-6-21(7-13-26)28(33)30-18-19-31(27(32)20-30)23-8-10-24(11-9-23)36-25-14-16-29(17-15-25)22-4-2-3-5-22;2-1-3/h6-13,22,25H,2-5,14-20H2,1H3;1H,(H,2,3)
InChIKeyBPDXEOHDRPKAKE-UHFFFAOYSA-N
XLogP3.07
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl}4-{[4-(methylsulfonyl)phenyl]carbonyl}piperazine
CID 11533362
4-(4-fluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24748991
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
4-[4-[4-(1-Cyclopentylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile;formic acid
CID 24750087
4-(4-Methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 15987282
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-[4-(morpholine-4-sulfonyl)-phenyl]-methanone
CID 647493
4-(4-Fluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24748805
Formic acid;4-(3-methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 24748806
4-(3,5-Difluorobenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one;formic acid
CID 24748889
4-(4-fluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24749076
4-(3,5-Difluorobenzoyl)-1-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-2-one;formic acid
CID 24749182

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid?
The IUPAC name of 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid (CID 24749294) is 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid.
What is the SMILES notation for 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid?
The canonical SMILES for 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCCC5)CC4)cc3)C(=O)C2)cc1.O=CO.
What is the InChIKey of 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid?
The InChIKey is BPDXEOHDRPKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S.CH2O2/c1-37(34,35)26-12-6-21(7-13-26)28(33)30-18-19-31(27(32)20-30)23-8-10-24(11-9-23)36-25-14-16-29(17-15-25)22-4-2-3-5-22;2-1-3/h6-13,22,25H,2-5,14-20H2,1H3;1H,(H,2,3).
What are the key properties of 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid?
1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid has a molecular weight of 571.70 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid is sourced from PubChem (CID 24749294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).