1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

C29H42BN3O4 — CID 149445666

IUPAC1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C29H42BN3O4/c1-20(34)31-15-11-29(12-16-31)24-10-9-21(30-36-27(2,3)28(4,5)37-30)17-25(24)33(26(29)35)23-18-22(19-23)32-13-7-6-8-14-32/h9-10,17,22-23H,6-8,11-16,18-19H2,1-5H3
InChIKeyYWQFDBXTXFDPCJ-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.23
Rot. Bonds3

About 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one

1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 149445666) has the molecular formula C29H42BN3O4 and a molecular weight of 507.48 g/mol. Its IUPAC name is 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID149445666
Molecular FormulaC29H42BN3O4
Molecular Weight507.48 g/mol
Exact Mass507.33
IUPAC Name1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C29H42BN3O4/c1-20(34)31-15-11-29(12-16-31)24-10-9-21(30-36-27(2,3)28(4,5)37-30)17-25(24)33(26(29)35)23-18-22(19-23)32-13-7-6-8-14-32/h9-10,17,22-23H,6-8,11-16,18-19H2,1-5H3
InChIKeyYWQFDBXTXFDPCJ-UHFFFAOYSA-N
XLogP3.23
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
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'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 149445666) is 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-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'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CCCCC3)C1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is YWQFDBXTXFDPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BN3O4/c1-20(34)31-15-11-29(12-16-31)24-10-9-21(30-36-27(2,3)28(4,5)37-30)17-25(24)33(26(29)35)23-18-22(19-23)32-13-7-6-8-14-32/h9-10,17,22-23H,6-8,11-16,18-19H2,1-5H3.
What are the key properties of 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 507.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-1-(3-piperidin-1-ylcyclobutyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 149445666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).