2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C58H86B3BrN8O8 — CID 167601286

About 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167601286) has the molecular formula C58H86B3BrN8O8 and a molecular weight of 1135.71 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167601286
• Molecular Formula: C58H86B3BrN8O8
• Molecular Weight: 1135.71 g/mol
• Exact Mass: 1134.60
• IUPAC Name: 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(CNC2(C)CC3CN(c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)CC3C2)cn1.COc1ccc(CNC2(C)CC3CN(c4ccc(Br)cn4)CC3C2)cn1
• InChI: InChI=1S/C26H37BN4O3.C20H25BrN4O.C12H24B2O4/c1-24(2)25(3,4)34-27(33-24)21-8-9-22(28-15-21)31-16-19-11-26(5,12-20(19)17-31)30-14-18-7-10-23(32-6)29-13-18;1-20(24-10-14-3-6-19(26-2)23-9-14)7-15-12-25(13-16(15)8-20)18-5-4-17(21)11-22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-10,13,15,19-20,30H,11-12,14,16-17H2,1-6H3;3-6,9,11,15-16,24H,7-8,10,12-13H2,1-2H3;1-8H3
• InChIKey: JTTAKUIGDRYULR-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 155.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.71
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167601286) is 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(CNC2(C)CC3CN(c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)CC3C2)cn1.COc1ccc(CNC2(C)CC3CN(c4ccc(Br)cn4)CC3C2)cn1.

What is the InChIKey of 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JTTAKUIGDRYULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN4O3.C20H25BrN4O.C12H24B2O4/c1-24(2)25(3,4)34-27(33-24)21-8-9-22(28-15-21)31-16-19-11-26(5,12-20(19)17-31)30-14-18-7-10-23(32-6)29-13-18;1-20(24-10-14-3-6-19(26-2)23-9-14)7-15-12-25(13-16(15)8-20)18-5-4-17(21)11-22-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-10,13,15,19-20,30H,11-12,14,16-17H2,1-6H3;3-6,9,11,15-16,24H,7-8,10,12-13H2,1-2H3;1-8H3.

What are the key properties of 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1135.71 g/mol, XLogP of 9.07, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-pyridinyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167601286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).