1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone

C₂₄H₃₀N₆O₃ — CID 155921742

About 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone

1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 155921742) has the molecular formula C₂₄H₃₀N₆O₃ and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone
• PubChem CID: 155921742
• Molecular Formula: C₂₄H₃₀N₆O₃
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.24
• IUPAC Name: 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone
• SMILES: Cc1nccn1CC(=O)N1CCC2(CC1)COC1c3cc(N=[N+]=[N-])ccc3OC(C)(C)C1C2
• InChI: InChI=1S/C24H30N6O3/c1-16-26-8-11-30(16)14-21(31)29-9-6-24(7-10-29)13-19-22(32-15-24)18-12-17(27-28-25)4-5-20(18)33-23(19,2)3/h4-5,8,11-12,19,22H,6-7,9-10,13-15H2,1-3H3
• InChIKey: JSAQLVITAWICSG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 105.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?

The IUPAC name of 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone (CID 155921742) is 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone.

What is the SMILES notation for 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?

The canonical SMILES for 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1CCC2(CC1)COC1c3cc(N=[N+]=[N-])ccc3OC(C)(C)C1C2.

What is the InChIKey of 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?

The InChIKey is JSAQLVITAWICSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-16-26-8-11-30(16)14-21(31)29-9-6-24(7-10-29)13-19-22(32-15-24)18-12-17(27-28-25)4-5-20(18)33-23(19,2)3/h4-5,8,11-12,19,22H,6-7,9-10,13-15H2,1-3H3.

What are the key properties of 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?

1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 450.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9-azido-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 155921742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155921742 — identifiers, structure, computed properties (public domain)

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