1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone

C40H48N4O2 — CID 142909858

About 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone

1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 142909858) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone
• PubChem CID: 142909858
• Molecular Formula: C40H48N4O2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.38
• IUPAC Name: 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccc(C(C)C)cc3)CC2)c1
• InChI: InChI=1S/C40H48N4O2/c1-27(2)30-12-14-33(15-13-30)40(18-21-42(22-19-40)39(46)32-9-7-8-31(24-32)28(3)45)20-23-43-34-16-17-35(43)26-36(25-34)44-29(4)41-37-10-5-6-11-38(37)44/h5-15,24,27,34-36H,16-23,25-26H2,1-4H3/t34-,35+,36?
• InChIKey: BRPICBUTJHWYAV-GPYAJNGRSA-N
• XLogP: 8.10
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone?

The IUPAC name of 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone (CID 142909858) is 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccc(C(C)C)cc3)CC2)c1.

What is the InChIKey of 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone?

The InChIKey is BRPICBUTJHWYAV-GPYAJNGRSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-27(2)30-12-14-33(15-13-30)40(18-21-42(22-19-40)39(46)32-9-7-8-31(24-32)28(3)45)20-23-43-34-16-17-35(43)26-36(25-34)44-29(4)41-37-10-5-6-11-38(37)44/h5-15,24,27,34-36H,16-23,25-26H2,1-4H3/t34-,35+,36?.

What are the key properties of 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone?

1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 616.85 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(4-propan-2-ylphenyl)piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 142909858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).