8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione

C17H17NO2 — CID 60976990

IUPAC8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione
SMILESC#Cc1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C17H17NO2/c1-2-13-6-5-7-14(10-13)18-15(19)11-17(12-16(18)20)8-3-4-9-17/h1,5-7,10H,3-4,8-9,11-12H2
InChIKeyHRKJLJXHCZEMCD-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.88
Rot. Bonds1

About 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione

8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 60976990) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione
PubChem CID60976990
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione
SMILESC#Cc1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1
InChIInChI=1S/C17H17NO2/c1-2-13-6-5-7-14(10-13)18-15(19)11-17(12-16(18)20)8-3-4-9-17/h1,5-7,10H,3-4,8-9,11-12H2
InChIKeyHRKJLJXHCZEMCD-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione (CID 60976990) is 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione is C#Cc1cccc(N2C(=O)CC3(CCCC3)CC2=O)c1.
What is the InChIKey of 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is HRKJLJXHCZEMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-13-6-5-7-14(10-13)18-15(19)11-17(12-16(18)20)8-3-4-9-17/h1,5-7,10H,3-4,8-9,11-12H2.
What are the key properties of 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione?
8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 267.33 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 60976990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).