1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

C28H40BN3O3 — CID 149248292

IUPAC1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)N(C2CC(N4CCC5(CC5)C4)C2)C(=O)C32CCNCC2)OC1(C)C
InChIInChI=1S/C28H40BN3O3/c1-25(2)26(3,4)35-29(34-25)19-5-6-22-23(15-19)32(24(33)28(22)9-12-30-13-10-28)21-16-20(17-21)31-14-11-27(18-31)7-8-27/h5-6,15,20-21,30H,7-14,16-18H2,1-4H3
InChIKeyXNNTWFBMVVGACG-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 149248292) has the molecular formula C28H40BN3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID149248292
Molecular FormulaC28H40BN3O3
Molecular Weight477.46 g/mol
Exact Mass477.32
IUPAC Name1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC1(C)OB(c2ccc3c(c2)N(C2CC(N4CCC5(CC5)C4)C2)C(=O)C32CCNCC2)OC1(C)C
InChIInChI=1S/C28H40BN3O3/c1-25(2)26(3,4)35-29(34-25)19-5-6-22-23(15-19)32(24(33)28(22)9-12-30-13-10-28)21-16-20(17-21)31-14-11-27(18-31)7-8-27/h5-6,15,20-21,30H,7-14,16-18H2,1-4H3
InChIKeyXNNTWFBMVVGACG-UHFFFAOYSA-N
XLogP2.97
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-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-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 149248292) is 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-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-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-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-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-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(N4CCC5(CC5)C4)C2)C(=O)C32CCNCC2)OC1(C)C.
What is the InChIKey of 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is XNNTWFBMVVGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BN3O3/c1-25(2)26(3,4)35-29(34-25)19-5-6-22-23(15-19)32(24(33)28(22)9-12-30-13-10-28)21-16-20(17-21)31-14-11-27(18-31)7-8-27/h5-6,15,20-21,30H,7-14,16-18H2,1-4H3.
What are the key properties of 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 477.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-azaspiro[2.4]heptan-5-yl)cyclobutyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 149248292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).