(3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine

C30H44N4O — CID 90256804

About (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine

(3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine (PubChem CID 90256804) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine
• PubChem CID: 90256804
• Molecular Formula: C30H44N4O
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.35
• IUPAC Name: (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine
• SMILES: c1ccc2c(c1)nc(C[C@@H]1COCCN1)n2C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
• InChI: InChI=1S/C30H44N4O/c1-2-7-22-14-21(6-1)15-26(16-22)33-24-8-5-9-25(33)19-27(18-24)34-29-11-4-3-10-28(29)32-30(34)17-23-20-35-13-12-31-23/h3-4,10-11,21-27,31H,1-2,5-9,12-20H2/t21-,22+,23-,24-,25+,26?,27?/m1/s1
• InChIKey: ZFJWLWOSYSURLC-LVLSIKQBSA-N
• XLogP: 5.48
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine (CID 90256804) is (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine.

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

The canonical SMILES for (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine is c1ccc2c(c1)nc(C[C@@H]1COCCN1)n2C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.

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

The InChIKey is ZFJWLWOSYSURLC-LVLSIKQBSA-N. The full InChI is InChI=1S/C30H44N4O/c1-2-7-22-14-21(6-1)15-26(16-22)33-24-8-5-9-25(33)19-27(18-24)34-29-11-4-3-10-28(29)32-30(34)17-23-20-35-13-12-31-23/h3-4,10-11,21-27,31H,1-2,5-9,12-20H2/t21-,22+,23-,24-,25+,26?,27?/m1/s1.

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

(3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine has a molecular weight of 476.71 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[1-[(1S,5R)-9-[(1R,6S)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]methyl]morpholine is sourced from PubChem (CID 90256804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).