(1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide

C50H55BN6O6 — CID 71008994

About (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide

(1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide (PubChem CID 71008994) has the molecular formula C50H55BN6O6 and a molecular weight of 846.84 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide
• PubChem CID: 71008994
• Molecular Formula: C50H55BN6O6
• Molecular Weight: 846.84 g/mol
• Exact Mass: 846.43
• IUPAC Name: (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide
• SMILES: NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)[C@@H]4C[C@@H]5CC[C@H]4[C@H]4OB(c6cccc7[nH]c(C(=O)N8CCC9(CC8)COc8ccc(CN)cc89)cc67)O[C@@H]54)c3)CC2)c1
• InChI: InChI=1S/C50H55BN6O6/c52-27-30-4-1-5-33(22-30)32-14-18-56(19-15-32)48(59)35-6-2-7-36(24-35)54-47(58)38-25-34-11-12-37(38)46-45(34)62-51(63-46)41-8-3-9-42-39(41)26-43(55-42)49(60)57-20-16-50(17-21-57)29-61-44-13-10-31(28-53)23-40(44)50/h1-10,13,22-24,26,32,34,37-38,45-46,55H,11-12,14-21,25,27-29,52-53H2,(H,54,58)/t34-,37+,38+,45-,46+/m0/s1
• InChIKey: LKSJGEROPPVCOP-WFUUNJNOSA-N
• XLogP: 5.84
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.84
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide?

The IUPAC name of (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide (CID 71008994) is (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide.

What is the SMILES notation for (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide?

The canonical SMILES for (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide is NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)[C@@H]4C[C@@H]5CC[C@H]4[C@H]4OB(c6cccc7[nH]c(C(=O)N8CCC9(CC8)COc8ccc(CN)cc89)cc67)O[C@@H]54)c3)CC2)c1.

What is the InChIKey of (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide?

The InChIKey is LKSJGEROPPVCOP-WFUUNJNOSA-N. The full InChI is InChI=1S/C50H55BN6O6/c52-27-30-4-1-5-33(22-30)32-14-18-56(19-15-32)48(59)35-6-2-7-36(24-35)54-47(58)38-25-34-11-12-37(38)46-45(34)62-51(63-46)41-8-3-9-42-39(41)26-43(55-42)49(60)57-20-16-50(17-21-57)29-61-44-13-10-31(28-53)23-40(44)50/h1-10,13,22-24,26,32,34,37-38,45-46,55H,11-12,14-21,25,27-29,52-53H2,(H,54,58)/t34-,37+,38+,45-,46+/m0/s1.

What are the key properties of (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide?

(1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide has a molecular weight of 846.84 g/mol, XLogP of 5.84, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7R,8R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-4-[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-1H-indol-4-yl]-3,5-dioxa-4-boratricyclo[5.2.2.02,6]undecane-8-carboxamide is sourced from PubChem (CID 71008994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).