3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C27H33NO4 — CID 154680002

IUPAC3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(C)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H33NO4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(29)15-27(16-21(23)30)9-11-28(12-10-27)25(32)24(31)26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3
InChIKeyUXZLHIRIUUTKBI-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.91
Rot. Bonds2

About 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154680002) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154680002
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(C)(C)C)CC3)CC2=O)c(C)c1
InChIInChI=1S/C27H33NO4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(29)15-27(16-21(23)30)9-11-28(12-10-27)25(32)24(31)26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3
InChIKeyUXZLHIRIUUTKBI-UHFFFAOYSA-N
XLogP3.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 154680002) is 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(=O)C(C)(C)C)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is UXZLHIRIUUTKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-7-8-19-13-17(2)22(18(3)14-19)23-20(29)15-27(16-21(23)30)9-11-28(12-10-27)25(32)24(31)26(4,5)6/h13-14,23H,9-12,15-16H2,1-6H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 435.56 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutanoyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).