(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone

C25H30N4O3 — CID 45249596

About (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone

(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 45249596) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

• Compound Name: (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
• PubChem CID: 45249596
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
• SMILES: CC(C)c1ccc(CN2CCCC3(CCN(C(=O)c4ccc5c(c4)no[n+]5[O-])C3)C2)cc1
• InChI: InChI=1S/C25H30N4O3/c1-18(2)20-6-4-19(5-7-20)15-27-12-3-10-25(16-27)11-13-28(17-25)24(30)21-8-9-23-22(14-21)26-32-29(23)31/h4-9,14,18H,3,10-13,15-17H2,1-2H3
• InChIKey: PFVPTYRBVZXSNP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 76.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?

The IUPAC name of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone (CID 45249596) is (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone.

What is the SMILES notation for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?

The canonical SMILES for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone is CC(C)c1ccc(CN2CCCC3(CCN(C(=O)c4ccc5c(c4)no[n+]5[O-])C3)C2)cc1.

What is the InChIKey of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?

The InChIKey is PFVPTYRBVZXSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(2)20-6-4-19(5-7-20)15-27-12-3-10-25(16-27)11-13-28(17-25)24(30)21-8-9-23-22(14-21)26-32-29(23)31/h4-9,14,18H,3,10-13,15-17H2,1-2H3.

What are the key properties of (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone?

(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 434.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)-[9-[(4-propan-2-ylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 45249596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).