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

C22H25NO3 — CID 139477964

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde (PubChem CID 139477964) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde.

Molecular Properties

• Compound Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde
• PubChem CID: 139477964
• Molecular Formula: C22H25NO3
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.18
• IUPAC Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C=O)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C22H25NO3/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(25)12-22(13-19(21)26)6-8-23(14-24)9-7-22/h10-11,14,21H,6-9,12-13H2,1-3H3
• InChIKey: GWGBGBZQSNYIQN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde?

The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde (CID 139477964) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde.

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

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

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

The InChIKey is GWGBGBZQSNYIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(25)12-22(13-19(21)26)6-8-23(14-24)9-7-22/h10-11,14,21H,6-9,12-13H2,1-3H3.

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde has a molecular weight of 351.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carbaldehyde is sourced from PubChem (CID 139477964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).