methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate

C32H46N4O2 — CID 90264570

About methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate

methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 90264570) has the molecular formula C32H46N4O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 90264570
• Molecular Formula: C32H46N4O2
• Molecular Weight: 518.75 g/mol
• Exact Mass: 518.36
• IUPAC Name: methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(Cc2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)CC1
• InChI: InChI=1S/C32H46N4O2/c1-38-32(37)24-12-14-34(15-13-24)21-31-33-29-10-2-3-11-30(29)36(31)28-19-25-8-5-9-26(20-28)35(25)27-17-22-6-4-7-23(16-22)18-27/h2-3,10-11,22-28H,4-9,12-21H2,1H3/t22-,23+,25-,26+,27?,28?
• InChIKey: RBKBTWIDJVNCTD-POZCLXNGSA-N
• XLogP: 5.95
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.75
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate (CID 90264570) is methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCC[C@@H](C2)C3)CC1.

What is the InChIKey of methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?

The InChIKey is RBKBTWIDJVNCTD-POZCLXNGSA-N. The full InChI is InChI=1S/C32H46N4O2/c1-38-32(37)24-12-14-34(15-13-24)21-31-33-29-10-2-3-11-30(29)36(31)28-19-25-8-5-9-26(20-28)35(25)27-17-22-6-4-7-23(16-22)18-27/h2-3,10-11,22-28H,4-9,12-21H2,1H3/t22-,23+,25-,26+,27?,28?.

What are the key properties of methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?

methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 518.75 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[1-[(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 90264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).