6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C31H36N2O — CID 54467878

About 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 54467878) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 54467878
• Molecular Formula: C31H36N2O
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.28
• IUPAC Name: 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: COc1cc2c(cc1CNC1CN3CCC1CC3C(c1ccccc1)c1ccccc1)CCC2
• InChI: InChI=1S/C31H36N2O/c1-34-30-19-25-14-8-13-24(25)17-27(30)20-32-28-21-33-16-15-26(28)18-29(33)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,17,19,26,28-29,31-32H,8,13-16,18,20-21H2,1H3
• InChIKey: XGFZHOKVSAWEFR-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 54467878) is 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

What is the SMILES notation for 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1cc2c(cc1CNC1CN3CCC1CC3C(c1ccccc1)c1ccccc1)CCC2.

What is the InChIKey of 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The InChIKey is XGFZHOKVSAWEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O/c1-34-30-19-25-14-8-13-24(25)17-27(30)20-32-28-21-33-16-15-26(28)18-29(33)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,17,19,26,28-29,31-32H,8,13-16,18,20-21H2,1H3.

What are the key properties of 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 452.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 54467878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).