3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C21H27NO3 — CID 139492678

IUPAC3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C)cc1C)C(=O)C2
InChIInChI=1S/C21H27NO3/c1-13-9-14(2)19(15(3)10-13)20-17(24)11-21(12-18(20)25)5-7-22(8-6-21)16(4)23/h9-10,20H,5-8,11-12H2,1-4H3
InChIKeyHYVMPQUQEVRQBH-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.26
Rot. Bonds1

About 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139492678) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139492678
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C)cc1C)C(=O)C2
InChIInChI=1S/C21H27NO3/c1-13-9-14(2)19(15(3)10-13)20-17(24)11-21(12-18(20)25)5-7-22(8-6-21)16(4)23/h9-10,20H,5-8,11-12H2,1-4H3
InChIKeyHYVMPQUQEVRQBH-UHFFFAOYSA-N
XLogP3.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-acetyl-9-[4-(5-chloro-2-pyridinyl)-2,6-dimethylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492684
3-acetyl-9-[4-(4-fluorophenyl)-2-methoxy-6-methylphenyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 139492759
N-acetyl-2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetamide
CID 154680031
ethyl 2-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-2-oxoacetate
CID 154680016
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-[(2E)-2-hydroxyiminoacetyl]-3-azaspiro[5.5]undecane-8,10-dione
CID 154685140
9-acetyl-3-(2,6-dimethyl-4-prop-1-ynylphenyl)-9,10-diazaspiro[5.6]dodecane-2,4-dione
CID 155577264
4-[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecan-3-yl]-4-oxobutanamide
CID 157372914
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-morpholin-4-ylacetyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139477630
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridine-3-carbonyl)-3-azaspiro[5.5]undecane-8,10-dione
CID 139478002
4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 54076048
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
CID 154679959
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methoxy-3-azaspiro[5.5]undecane-8,10-dione
CID 139425410

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139492678) is 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is CC(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C)cc1C)C(=O)C2.
What is the InChIKey of 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is HYVMPQUQEVRQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-9-14(2)19(15(3)10-13)20-17(24)11-21(12-18(20)25)5-7-22(8-6-21)16(4)23/h9-10,20H,5-8,11-12H2,1-4H3.
What are the key properties of 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 341.45 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139492678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).