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

C31H37NO4 — CID 139477280

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

[3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate (PubChem CID 139477280) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate.

Molecular Properties

• Compound Name: [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate
• PubChem CID: 139477280
• Molecular Formula: C31H37NO4
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.27
• IUPAC Name: [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate
• SMILES: CC#Cc1cc(C)c(C2=C(OC(=O)C3CCC3)CC3(CCN(C(=O)C4CCC4)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C31H37NO4/c1-4-7-22-16-20(2)27(21(3)17-22)28-25(33)18-31(19-26(28)36-30(35)24-10-6-11-24)12-14-32(15-13-31)29(34)23-8-5-9-23/h16-17,23-24H,5-6,8-15,18-19H2,1-3H3
• InChIKey: XJBUSKJLBAWGLX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	5.50
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 [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate?

The IUPAC name of [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate (CID 139477280) is [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate.

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

The canonical SMILES for [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate is CC#Cc1cc(C)c(C2=C(OC(=O)C3CCC3)CC3(CCN(C(=O)C4CCC4)CC3)CC2=O)c(C)c1.

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

The InChIKey is XJBUSKJLBAWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-4-7-22-16-20(2)27(21(3)17-22)28-25(33)18-31(19-26(28)36-30(35)24-10-6-11-24)12-14-32(15-13-31)29(34)23-8-5-9-23/h16-17,23-24H,5-6,8-15,18-19H2,1-3H3.

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

[3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate has a molecular weight of 487.64 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclobutanecarbonyl)-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-10-oxo-3-azaspiro[5.5]undec-8-en-8-yl] cyclobutanecarboxylate is sourced from PubChem (CID 139477280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).