1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

C31H46BN3O4 — CID 153498480

About 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 153498480) has the molecular formula C31H46BN3O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 153498480
• Molecular Formula: C31H46BN3O4
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.36
• IUPAC Name: 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: CC1(C)CCN(C2CC(N3C(=O)C4(CCN(C5COC5)CC4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)C2)C1
• InChI: InChI=1S/C31H46BN3O4/c1-28(2)9-12-34(20-28)22-16-23(17-22)35-26-15-21(32-38-29(3,4)30(5,6)39-32)7-8-25(26)31(27(35)36)10-13-33(14-11-31)24-18-37-19-24/h7-8,15,22-24H,9-14,16-20H2,1-6H3
• InChIKey: ISZGWVXNIZNZKX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 54.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 153498480) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is CC1(C)CCN(C2CC(N3C(=O)C4(CCN(C5COC5)CC4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)C2)C1.

What is the InChIKey of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is ISZGWVXNIZNZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46BN3O4/c1-28(2)9-12-34(20-28)22-16-23(17-22)35-26-15-21(32-38-29(3,4)30(5,6)39-32)7-8-25(26)31(27(35)36)10-13-33(14-11-31)24-18-37-19-24/h7-8,15,22-24H,9-14,16-20H2,1-6H3.

What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 535.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(oxetan-3-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 153498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).