4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C26H31N7O4 — CID 142904880

About 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 142904880) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 142904880
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: CC(C)C1CCC2(CC1)CN(c1cc(O)ccc1O)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
• InChI: InChI=1S/C26H31N7O4/c1-16(2)18-9-11-26(12-10-18)15-32(21-13-20(34)7-8-22(21)35)25(37)33(26)14-17-3-5-19(6-4-17)23(36)27-24-28-30-31-29-24/h3-8,13,16,18,34-35H,9-12,14-15H2,1-2H3,(H2,27,28,29,30,31,36)
• InChIKey: WXWWRMCSLDQRMS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 147.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 142904880) is 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)C1CCC2(CC1)CN(c1cc(O)ccc1O)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.

What is the InChIKey of 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is WXWWRMCSLDQRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-16(2)18-9-11-26(12-10-18)15-32(21-13-20(34)7-8-22(21)35)25(37)33(26)14-17-3-5-19(6-4-17)23(36)27-24-28-30-31-29-24/h3-8,13,16,18,34-35H,9-12,14-15H2,1-2H3,(H2,27,28,29,30,31,36).

What are the key properties of 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 505.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,5-dihydroxyphenyl)-2-oxo-8-propan-2-yl-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 142904880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).