1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one

C24H32N2O3 — CID 3755325

IUPAC1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
SMILESCCCC#CC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C24H32N2O3/c1-2-3-5-11-23(28)26-18-15-24(20-26)13-16-25(17-14-24)22(27)12-8-19-29-21-9-6-4-7-10-21/h4,6-7,9-10H,2-3,8,12-20H2,1H3
InChIKeyOZZOLAJIYLOOFO-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.49
Rot. Bonds6

About 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one

1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one (PubChem CID 3755325) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one.

Molecular Properties

Compound Name1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
PubChem CID3755325
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
SMILESCCCC#CC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1
InChIInChI=1S/C24H32N2O3/c1-2-3-5-11-23(28)26-18-15-24(20-26)13-16-25(17-14-24)22(27)12-8-19-29-21-9-6-4-7-10-21/h4,6-7,9-10H,2-3,8,12-20H2,1H3
InChIKeyOZZOLAJIYLOOFO-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one?
The IUPAC name of 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one (CID 3755325) is 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one.
What is the SMILES notation for 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one?
The canonical SMILES for 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one is CCCC#CC(=O)N1CCC2(CCN(C(=O)CCCOc3ccccc3)CC2)C1.
What is the InChIKey of 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one?
The InChIKey is OZZOLAJIYLOOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-2-3-5-11-23(28)26-18-15-24(20-26)13-16-25(17-14-24)22(27)12-8-19-29-21-9-6-4-7-10-21/h4,6-7,9-10H,2-3,8,12-20H2,1H3.
What are the key properties of 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one?
1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one has a molecular weight of 396.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one is sourced from PubChem (CID 3755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).