1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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

C30H40BN3O5 — CID 174036350

About 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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 174036350) has the molecular formula C30H40BN3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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: 174036350
• Molecular Formula: C30H40BN3O5
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.31
• IUPAC Name: 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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(N4C=C5CC4CO5)C2)C(=O)C32CCN(C3COC3)CC2)OC1(C)C
• InChI: InChI=1S/C30H40BN3O5/c1-28(2)29(3,4)39-31(38-28)19-5-6-25-26(11-19)34(21-12-20(13-21)33-15-24-14-22(33)18-37-24)27(35)30(25)7-9-32(10-8-30)23-16-36-17-23/h5-6,11,15,20-23H,7-10,12-14,16-18H2,1-4H3
• InChIKey: WNDUSHZVDDBHAE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	2.54
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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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 174036350) is 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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(N4C=C5CC4CO5)C2)C(=O)C32CCN(C3COC3)CC2)OC1(C)C.

What is the InChIKey of 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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 WNDUSHZVDDBHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BN3O5/c1-28(2)29(3,4)39-31(38-28)19-5-6-25-26(11-19)34(21-12-20(13-21)33-15-24-14-22(33)18-37-24)27(35)30(25)7-9-32(10-8-30)23-16-36-17-23/h5-6,11,15,20-23H,7-10,12-14,16-18H2,1-4H3.

What are the key properties of 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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 533.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-oxa-5-azabicyclo[2.2.1]hept-1(6)-en-5-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 174036350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).