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

C31H36N2O — CID 139640163

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

(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 139640163) has the molecular formula C31H36N2O and a molecular weight of 452.64 g/mol. Its IUPAC name is (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

• Compound Name: (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• PubChem CID: 139640163
• Molecular Formula: C31H36N2O
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.28
• IUPAC Name: (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• SMILES: COc1cc2c(cc1CN[C@H]1C3CCN(CC3)[C@@H]1C(c1ccccc1)c1ccccc1)CCC2
• InChI: InChI=1S/C31H36N2O/c1-34-28-20-26-14-8-13-25(26)19-27(28)21-32-30-24-15-17-33(18-16-24)31(30)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,19-20,24,29-32H,8,13-18,21H2,1H3/t30-,31+/m0/s1
• InChIKey: YJNRBTARBGYJEW-IOWSJCHKSA-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 (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The IUPAC name of (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 139640163) is (2R,3S)-2-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 (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?

The canonical SMILES for (2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1cc2c(cc1CN[C@H]1C3CCN(CC3)[C@@H]1C(c1ccccc1)c1ccccc1)CCC2.

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

The InChIKey is YJNRBTARBGYJEW-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H36N2O/c1-34-28-20-26-14-8-13-25(26)19-27(28)21-32-30-24-15-17-33(18-16-24)31(30)29(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,19-20,24,29-32H,8,13-18,21H2,1H3/t30-,31+/m0/s1.

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

(2R,3S)-2-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 (2R,3S)-2-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 139640163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).