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

C51H51BN6O7 — CID 71008410

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

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide (PubChem CID 71008410) has the molecular formula C51H51BN6O7 and a molecular weight of 870.82 g/mol. Its IUPAC name is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide
• PubChem CID: 71008410
• Molecular Formula: C51H51BN6O7
• Molecular Weight: 870.82 g/mol
• Exact Mass: 870.39
• IUPAC Name: N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide
• SMILES: NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C[C@@]4(c5ccccc5)OB(c5c[nH]c6ccc(C(=O)N7CCC8(CC7)COc7ccc(CN)cc78)cc56)OC4=O)c3)CC2)c1
• InChI: InChI=1S/C51H51BN6O7/c53-29-33-6-4-7-36(24-33)35-16-20-57(21-17-35)47(60)37-8-5-11-40(26-37)56-46(59)28-51(39-9-2-1-3-10-39)49(62)64-52(65-51)43-31-55-44-14-13-38(27-41(43)44)48(61)58-22-18-50(19-23-58)32-63-45-15-12-34(30-54)25-42(45)50/h1-15,24-27,31,35,55H,16-23,28-30,32,53-54H2,(H,56,59)/t51-/m0/s1
• InChIKey: NLRUYATYEZFLBI-XHIZWQFQSA-N
• XLogP: 5.86
• TPSA: 182.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide (CID 71008410) is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide.

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

The canonical SMILES for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide is NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C[C@@]4(c5ccccc5)OB(c5c[nH]c6ccc(C(=O)N7CCC8(CC7)COc7ccc(CN)cc78)cc56)OC4=O)c3)CC2)c1.

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

The InChIKey is NLRUYATYEZFLBI-XHIZWQFQSA-N. The full InChI is InChI=1S/C51H51BN6O7/c53-29-33-6-4-7-36(24-33)35-16-20-57(21-17-35)47(60)37-8-5-11-40(26-37)56-46(59)28-51(39-9-2-1-3-10-39)49(62)64-52(65-51)43-31-55-44-14-13-38(27-41(43)44)48(61)58-22-18-50(19-23-58)32-63-45-15-12-34(30-54)25-42(45)50/h1-15,24-27,31,35,55H,16-23,28-30,32,53-54H2,(H,56,59)/t51-/m0/s1.

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

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-2-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide has a molecular weight of 870.82 g/mol, XLogP of 5.86, 10 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-[(4S)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-3-yl]-5-oxo-4-phenyl-1,3,2-dioxaborolan-4-yl]acetamide is sourced from PubChem (CID 71008410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).