1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one

C32H46N4O — CID 90264508

About 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one

1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one (PubChem CID 90264508) has the molecular formula C32H46N4O and a molecular weight of 502.75 g/mol. Its IUPAC name is 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one
• PubChem CID: 90264508
• Molecular Formula: C32H46N4O
• Molecular Weight: 502.75 g/mol
• Exact Mass: 502.37
• IUPAC Name: 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one
• SMILES: CC(=O)CN1CCCC1c1nc2ccccc2n1C1CC2CCCC(C1)N2C1CC2CCCCC(C2)C1
• InChI: InChI=1S/C32H46N4O/c1-22(37)21-34-15-7-14-31(34)32-33-29-12-4-5-13-30(29)36(32)28-19-25-10-6-11-26(20-28)35(25)27-17-23-8-2-3-9-24(16-23)18-27/h4-5,12-13,23-28,31H,2-3,6-11,14-21H2,1H3
• InChIKey: PJXLGUPKKCARDF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.75
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one?

The IUPAC name of 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one (CID 90264508) is 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one?

The canonical SMILES for 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one is CC(=O)CN1CCCC1c1nc2ccccc2n1C1CC2CCCC(C1)N2C1CC2CCCCC(C2)C1.

What is the InChIKey of 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one?

The InChIKey is PJXLGUPKKCARDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O/c1-22(37)21-34-15-7-14-31(34)32-33-29-12-4-5-13-30(29)36(32)28-19-25-10-6-11-26(20-28)35(25)27-17-23-8-2-3-9-24(16-23)18-27/h4-5,12-13,23-28,31H,2-3,6-11,14-21H2,1H3.

What are the key properties of 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one?

1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one has a molecular weight of 502.75 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 90264508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).