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

C24H31NO2 — CID 167065922

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 167065922) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

• Compound Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione
• PubChem CID: 167065922
• Molecular Formula: C24H31NO2
• Molecular Weight: 365.52 g/mol
• Exact Mass: 365.24
• IUPAC Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(C)C)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C24H31NO2/c1-6-7-19-12-17(4)22(18(5)13-19)23-20(26)14-24(15-21(23)27)8-10-25(11-9-24)16(2)3/h12-13,16,23H,8-11,14-15H2,1-5H3
• InChIKey: JZQOFMPTVYMPRL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione?

The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione (CID 167065922) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione.

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

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

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

The InChIKey is JZQOFMPTVYMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-6-7-19-12-17(4)22(18(5)13-19)23-20(26)14-24(15-21(23)27)8-10-25(11-9-24)16(2)3/h12-13,16,23H,8-11,14-15H2,1-5H3.

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

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 365.52 g/mol, XLogP of 4.18, 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)-3-propan-2-yl-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 167065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).