9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

C54H69BBrN13O2 — CID 158182755

About 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 158182755) has the molecular formula C54H69BBrN13O2 and a molecular weight of 1022.95 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

• Compound Name: 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
• PubChem CID: 158182755
• Molecular Formula: C54H69BBrN13O2
• Molecular Weight: 1022.95 g/mol
• Exact Mass: 1021.50
• IUPAC Name: 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
• SMILES: CC1(C)OB(C2=CN3CCC2CC3)OC1(C)C.CC1=CN2CCC1CC2.Cc1nc(N)c2ncn(Cc3ccc(Br)cc3)c2n1.Cc1nc(N)c2ncn(Cc3ccc(C4=CN5CCC4CC5)cc3)c2n1
• InChI: InChI=1S/C20H22N6.C13H22BNO2.C13H12BrN5.C8H13N/c1-13-23-19(21)18-20(24-13)26(12-22-18)10-14-2-4-15(5-3-14)17-11-25-8-6-16(17)7-9-25;1-12(2)13(3,4)17-14(16-12)11-9-15-7-5-10(11)6-8-15;1-8-17-12(15)11-13(18-8)19(7-16-11)6-9-2-4-10(14)5-3-9;1-7-6-9-4-2-8(7)3-5-9/h2-5,11-12,16H,6-10H2,1H3,(H2,21,23,24);9-10H,5-8H2,1-4H3;2-5,7H,6H2,1H3,(H2,15,17,18);6,8H,2-5H2,1H3
• InChIKey: FYUHTCPKEYVNQD-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 167.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.95
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?

The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 158182755) is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?

The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is CC1(C)OB(C2=CN3CCC2CC3)OC1(C)C.CC1=CN2CCC1CC2.Cc1nc(N)c2ncn(Cc3ccc(Br)cc3)c2n1.Cc1nc(N)c2ncn(Cc3ccc(C4=CN5CCC4CC5)cc3)c2n1.

What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?

The InChIKey is FYUHTCPKEYVNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6.C13H22BNO2.C13H12BrN5.C8H13N/c1-13-23-19(21)18-20(24-13)26(12-22-18)10-14-2-4-15(5-3-14)17-11-25-8-6-16(17)7-9-25;1-12(2)13(3,4)17-14(16-12)11-9-15-7-5-10(11)6-8-15;1-8-17-12(15)11-13(18-8)19(7-16-11)6-9-2-4-10(14)5-3-9;1-7-6-9-4-2-8(7)3-5-9/h2-5,11-12,16H,6-10H2,1H3,(H2,21,23,24);9-10H,5-8H2,1-4H3;2-5,7H,6H2,1H3,(H2,15,17,18);6,8H,2-5H2,1H3.

What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?

9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 1022.95 g/mol, XLogP of 9.20, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-2-methylpurin-6-amine;9-[(4-bromophenyl)methyl]-2-methylpurin-6-amine;3-methyl-1-azabicyclo[2.2.2]oct-2-ene;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 158182755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).