1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C24H26N2O2S — CID 3320926

About 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3320926) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
• PubChem CID: 3320926
• Molecular Formula: C24H26N2O2S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.17
• IUPAC Name: 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
• SMILES: O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)C1Cc3ccccc31)C2
• InChI: InChI=1S/C24H26N2O2S/c27-22(6-5-18-7-14-29-16-18)25-11-8-24(9-12-25)10-13-26(17-24)23(28)21-15-19-3-1-2-4-20(19)21/h1-7,14,16,21H,8-13,15,17H2
• InChIKey: SVNMYUGRAQHXBY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The IUPAC name of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3320926) is 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

What is the SMILES notation for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The canonical SMILES for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is O=C(C=Cc1ccsc1)N1CCC2(CC1)CCN(C(=O)C1Cc3ccccc31)C2.

What is the InChIKey of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The InChIKey is SVNMYUGRAQHXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-22(6-5-18-7-14-29-16-18)25-11-8-24(9-12-25)10-13-26(17-24)23(28)21-15-19-3-1-2-4-20(19)21/h1-7,14,16,21H,8-13,15,17H2.

What are the key properties of 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 406.55 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3320926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).