1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole

C29H38N4 — CID 118258006

About 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole

1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole (PubChem CID 118258006) has the molecular formula C29H38N4 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole
• PubChem CID: 118258006
• Molecular Formula: C29H38N4
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.31
• IUPAC Name: 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole
• SMILES: C1=NC(c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)=CC1
• InChI: InChI=1S/C29H38N4/c1-2-8-21-15-20(7-1)16-24(17-21)32-22-9-5-10-23(32)19-25(18-22)33-28-13-4-3-11-26(28)31-29(33)27-12-6-14-30-27/h3-4,11-14,20-25H,1-2,5-10,15-19H2/t20-,21+,22-,23+,24?,25?
• InChIKey: MSRSJMIBWBHYJD-GEVDVRMCSA-N
• XLogP: 6.77
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole?

The IUPAC name of 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole (CID 118258006) is 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole.

What is the SMILES notation for 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole?

The canonical SMILES for 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole is C1=NC(c2nc3ccccc3n2C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)=CC1.

What is the InChIKey of 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole?

The InChIKey is MSRSJMIBWBHYJD-GEVDVRMCSA-N. The full InChI is InChI=1S/C29H38N4/c1-2-8-21-15-20(7-1)16-24(17-21)32-22-9-5-10-23(32)19-25(18-22)33-28-13-4-3-11-26(28)31-29(33)27-12-6-14-30-27/h3-4,11-14,20-25H,1-2,5-10,15-19H2/t20-,21+,22-,23+,24?,25?.

What are the key properties of 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole?

1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole has a molecular weight of 442.65 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(3H-pyrrol-5-yl)benzimidazole is sourced from PubChem (CID 118258006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).