1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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

C31H44BN3O5 — CID 153498512

About 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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 153498512) has the molecular formula C31H44BN3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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: 153498512
• Molecular Formula: C31H44BN3O5
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.34
• IUPAC Name: 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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)OB(c2ccc3c(c2)N(C2CC(N4C5CCC4COC5)C2)C(=O)C32CCN(C3COC3)CC2)OC1(C)C
• InChI: InChI=1S/C31H44BN3O5/c1-29(2)30(3,4)40-32(39-29)20-5-8-26-27(13-20)35(24-14-23(15-24)34-21-6-7-22(34)17-37-16-21)28(36)31(26)9-11-33(12-10-31)25-18-38-19-25/h5,8,13,21-25H,6-7,9-12,14-19H2,1-4H3
• InChIKey: MNXVWIFNNNJBPO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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 153498512) is 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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)OB(c2ccc3c(c2)N(C2CC(N4C5CCC4COC5)C2)C(=O)C32CCN(C3COC3)CC2)OC1(C)C.

What is the InChIKey of 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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 MNXVWIFNNNJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44BN3O5/c1-29(2)30(3,4)40-32(39-29)20-5-8-26-27(13-20)35(24-14-23(15-24)34-21-6-7-22(34)17-37-16-21)28(36)31(26)9-11-33(12-10-31)25-18-38-19-25/h5,8,13,21-25H,6-7,9-12,14-19H2,1-4H3.

What are the key properties of 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-oxa-8-azabicyclo[3.2.1]octan-8-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 549.52 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-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 153498512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).