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

C24H29NO4 — CID 139478004

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139478004) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

• Compound Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
• PubChem CID: 139478004
• Molecular Formula: C24H29NO4
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.21
• IUPAC Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COC)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C24H29NO4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(26)13-24(14-20(23)27)7-9-25(10-8-24)21(28)15-29-4/h11-12,23H,7-10,13-15H2,1-4H3
• InChIKey: GGADQLOLEIJHNH-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?

The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139478004) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione.

What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?

The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COC)CC3)CC2=O)c(C)c1.

What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?

The InChIKey is GGADQLOLEIJHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-6-18-11-16(2)22(17(3)12-18)23-19(26)13-24(14-20(23)27)7-9-25(10-8-24)21(28)15-29-4/h11-12,23H,7-10,13-15H2,1-4H3.

What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione?

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 395.50 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyacetyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).