buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one

C24H38N4O2 — CID 143404241

About buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one

buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one (PubChem CID 143404241) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one.

Molecular Properties

• Compound Name: buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one
• PubChem CID: 143404241
• Molecular Formula: C24H38N4O2
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.30
• IUPAC Name: buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one
• SMILES: C=CC=C.CC1=CC2(CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)C(=O)N1C
• InChI: InChI=1S/C20H32N4O2.C4H6/c1-16-14-20(19(26)21(16)2)6-8-22(9-7-20)15-18(25)24-12-10-23(11-13-24)17-4-3-5-17;1-3-4-2/h14,17H,3-13,15H2,1-2H3;3-4H,1-2H2
• InChIKey: SZYZTJSVRCWSKI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one?

The IUPAC name of buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one (CID 143404241) is buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one.

What is the SMILES notation for buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one?

The canonical SMILES for buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one is C=CC=C.CC1=CC2(CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)C(=O)N1C.

What is the InChIKey of buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one?

The InChIKey is SZYZTJSVRCWSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.C4H6/c1-16-14-20(19(26)21(16)2)6-8-22(9-7-20)15-18(25)24-12-10-23(11-13-24)17-4-3-5-17;1-3-4-2/h14,17H,3-13,15H2,1-2H3;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one?

buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one has a molecular weight of 414.59 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;8-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]-2,3-dimethyl-2,8-diazaspiro[4.5]dec-3-en-1-one is sourced from PubChem (CID 143404241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).