4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide

C31H37Cl2N3O3 — CID 90813263

About 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide

4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide (PubChem CID 90813263) has the molecular formula C31H37Cl2N3O3 and a molecular weight of 570.56 g/mol. Its IUPAC name is 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide
• PubChem CID: 90813263
• Molecular Formula: C31H37Cl2N3O3
• Molecular Weight: 570.56 g/mol
• Exact Mass: 569.22
• IUPAC Name: 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide
• SMILES: CC(=O)CCNC(=O)c1ccc(CCN2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C31H37Cl2N3O3/c1-20(37)11-15-34-28(38)22-7-5-21(6-8-22)12-16-36-29(39)27(23-17-25(32)19-26(33)18-23)35-31(36)13-9-24(10-14-31)30(2,3)4/h5-8,17-19,24H,9-16H2,1-4H3,(H,34,38)
• InChIKey: TVKQKSNLEYYJRY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide?

The IUPAC name of 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide (CID 90813263) is 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide.

What is the SMILES notation for 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide?

The canonical SMILES for 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide is CC(=O)CCNC(=O)c1ccc(CCN2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide?

The InChIKey is TVKQKSNLEYYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O3/c1-20(37)11-15-34-28(38)22-7-5-21(6-8-22)12-16-36-29(39)27(23-17-25(32)19-26(33)18-23)35-31(36)13-9-24(10-14-31)30(2,3)4/h5-8,17-19,24H,9-16H2,1-4H3,(H,34,38).

What are the key properties of 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide?

4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide has a molecular weight of 570.56 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(3-oxobutyl)benzamide is sourced from PubChem (CID 90813263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).