(2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

C37H44N4O — CID 58728344

About (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

(2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (PubChem CID 58728344) has the molecular formula C37H44N4O and a molecular weight of 560.79 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58728344
• Molecular Formula: C37H44N4O
• Molecular Weight: 560.79 g/mol
• Exact Mass: 560.35
• IUPAC Name: (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c(C)c1
• InChI: InChI=1S/C37H44N4O/c1-26-13-16-33(27(2)23-26)36(42)39-20-17-37(18-21-39,29-9-5-4-6-10-29)19-22-40-30-14-15-31(40)25-32(24-30)41-28(3)38-34-11-7-8-12-35(34)41/h4-13,16,23,30-32H,14-15,17-22,24-25H2,1-3H3/t30-,31+,32?
• InChIKey: KMRPIGVLHYESSI-BCFRNYDHSA-N
• XLogP: 7.39
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 58728344) is (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c(C)c1.

What is the InChIKey of (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

The InChIKey is KMRPIGVLHYESSI-BCFRNYDHSA-N. The full InChI is InChI=1S/C37H44N4O/c1-26-13-16-33(27(2)23-26)36(42)39-20-17-37(18-21-39,29-9-5-4-6-10-29)19-22-40-30-14-15-31(40)25-32(24-30)41-28(3)38-34-11-7-8-12-35(34)41/h4-13,16,23,30-32H,14-15,17-22,24-25H2,1-3H3/t30-,31+,32?.

What are the key properties of (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

(2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone has a molecular weight of 560.79 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58728344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).