[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate

C29H37NO4 — CID 139425365

About [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate (PubChem CID 139425365) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate
• PubChem CID: 139425365
• Molecular Formula: C29H37NO4
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.27
• IUPAC Name: [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate
• SMILES: CC#Cc1cc(C)c(C2=C(OC(=O)C(C)C)CC3(CCN(C(=O)C(C)C)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C29H37NO4/c1-8-9-22-14-20(6)25(21(7)15-22)26-23(31)16-29(17-24(26)34-28(33)19(4)5)10-12-30(13-11-29)27(32)18(2)3/h14-15,18-19H,10-13,16-17H2,1-7H3
• InChIKey: UORQWEVJTOSZLN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate?

The IUPAC name of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate (CID 139425365) is [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate.

What is the SMILES notation for [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate?

The canonical SMILES for [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate is CC#Cc1cc(C)c(C2=C(OC(=O)C(C)C)CC3(CCN(C(=O)C(C)C)CC3)CC2=O)c(C)c1.

What is the InChIKey of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate?

The InChIKey is UORQWEVJTOSZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-8-9-22-14-20(6)25(21(7)15-22)26-23(31)16-29(17-24(26)34-28(33)19(4)5)10-12-30(13-11-29)27(32)18(2)3/h14-15,18-19H,10-13,16-17H2,1-7H3.

What are the key properties of [9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate?

[9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate has a molecular weight of 463.62 g/mol, XLogP of 5.21, 4 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-methylpropanoyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] 2-methylpropanoate is sourced from PubChem (CID 139425365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).