[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone

C21H33NO2 — CID 169232128

IUPAC[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(C1CC(CCCCCC2=CCCC=C2)C1)N1CCC(O)CC1
InChIInChI=1S/C21H33NO2/c23-20-11-13-22(14-12-20)21(24)19-15-18(16-19)10-6-2-5-9-17-7-3-1-4-8-17/h3,7-8,18-20,23H,1-2,4-6,9-16H2
InChIKeyIYVQQGUTILBQAR-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.22
Rot. Bonds7

About [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone

[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 169232128) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID169232128
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(C1CC(CCCCCC2=CCCC=C2)C1)N1CCC(O)CC1
InChIInChI=1S/C21H33NO2/c23-20-11-13-22(14-12-20)21(24)19-15-18(16-19)10-6-2-5-9-17-7-3-1-4-8-17/h3,7-8,18-20,23H,1-2,4-6,9-16H2
InChIKeyIYVQQGUTILBQAR-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

[2-[(5Z)-5-ethenylocta-5,7-dienyl]cyclopropyl]-(4-hydroxypiperidin-1-yl)methanone
CID 169232113
1-(4-Hydroxypiperidin-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)hexan-1-one
CID 169232114
[2-(5-Cyclohexa-1,5-dien-1-ylpentyl)cyclopropyl]-(4-hydroxypiperidin-1-yl)methanone
CID 169232138
[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 23911344
2-(Cyclohexen-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680186

Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone (CID 169232128) is [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(C1CC(CCCCCC2=CCCC=C2)C1)N1CCC(O)CC1.
What is the InChIKey of [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IYVQQGUTILBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c23-20-11-13-22(14-12-20)21(24)19-15-18(16-19)10-6-2-5-9-17-7-3-1-4-8-17/h3,7-8,18-20,23H,1-2,4-6,9-16H2.
What are the key properties of [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 331.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclohexa-1,5-dien-1-ylpentyl)cyclobutyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 169232128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).