N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide

C45H49BN6O7S — CID 123887989

About N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide (PubChem CID 123887989) has the molecular formula C45H49BN6O7S and a molecular weight of 828.80 g/mol. Its IUPAC name is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide
• PubChem CID: 123887989
• Molecular Formula: C45H49BN6O7S
• Molecular Weight: 828.80 g/mol
• Exact Mass: 828.35
• IUPAC Name: N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide
• SMILES: CS1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC5(CC4)COc4ccc(CN)cc45)cc23)OC1=O
• InChI: InChI=1S/C45H49BN6O7S/c1-60(27-41(53)49-34-8-3-7-33(23-34)42(54)51-17-13-31(14-18-51)32-6-2-5-29(21-32)25-47)44(56)58-46(59-60)37-9-4-10-38-35(37)24-39(50-38)43(55)52-19-15-45(16-20-52)28-57-40-12-11-30(26-48)22-36(40)45/h2-12,21-24,31,50H,13-20,25-28,47-48H2,1H3,(H,49,53)
• InChIKey: RFYVBMGSQGCPDN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 182.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.80
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide?

The IUPAC name of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide (CID 123887989) is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide.

What is the SMILES notation for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide?

The canonical SMILES for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide is CS1(CC(=O)Nc2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)OB(c2cccc3[nH]c(C(=O)N4CCC5(CC4)COc4ccc(CN)cc45)cc23)OC1=O.

What is the InChIKey of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide?

The InChIKey is RFYVBMGSQGCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49BN6O7S/c1-60(27-41(53)49-34-8-3-7-33(23-34)42(54)51-17-13-31(14-18-51)32-6-2-5-29(21-32)25-47)44(56)58-46(59-60)37-9-4-10-38-35(37)24-39(50-38)43(55)52-19-15-45(16-20-52)28-57-40-12-11-30(26-48)22-36(40)45/h2-12,21-24,31,50H,13-20,25-28,47-48H2,1H3,(H,49,53).

What are the key properties of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide?

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide has a molecular weight of 828.80 g/mol, XLogP of 5.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[2-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-4-methyl-5-oxo-1,3,4,2-dioxathiaborolan-4-yl]acetamide is sourced from PubChem (CID 123887989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).