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

C33H48BN3O5 — CID 153498487

About 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 153498487) has the molecular formula C33H48BN3O5 and a molecular weight of 577.58 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 153498487
• Molecular Formula: C33H48BN3O5
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.37
• IUPAC Name: 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-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(C(=O)[C@H]5CCCO5)CC4)c4ccc(B5OC(C)(C)C(C)(C)O5)cc43)C2)C1
• InChI: InChI=1S/C33H48BN3O5/c1-30(2)11-14-36(21-30)23-19-24(20-23)37-26-18-22(34-41-31(3,4)32(5,6)42-34)9-10-25(26)33(29(37)39)12-15-35(16-13-33)28(38)27-8-7-17-40-27/h9-10,18,23-24,27H,7-8,11-17,19-21H2,1-6H3/t23?,24?,27-/m1/s1
• InChIKey: PFRFABRJWSRVCO-PUUKEUDRSA-N
• XLogP: 3.63
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	3.63
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'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 153498487) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-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(C(=O)[C@H]5CCCO5)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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is PFRFABRJWSRVCO-PUUKEUDRSA-N. The full InChI is InChI=1S/C33H48BN3O5/c1-30(2)11-14-36(21-30)23-19-24(20-23)37-26-18-22(34-41-31(3,4)32(5,6)42-34)9-10-25(26)33(29(37)39)12-15-35(16-13-33)28(38)27-8-7-17-40-27/h9-10,18,23-24,27H,7-8,11-17,19-21H2,1-6H3/t23?,24?,27-/m1/s1.

What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-[(2R)-oxolane-2-carbonyl]-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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 577.58 g/mol, XLogP of 3.63, 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'-[(2R)-oxolane-2-carbonyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 153498487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).