2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone

C178H244F3N7O7 — CID 159804017

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone (PubChem CID 159804017) has the molecular formula C178H244F3N7O7 and a molecular weight of 2650.95 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
• PubChem CID: 159804017
• Molecular Formula: C178H244F3N7O7
• Molecular Weight: 2650.95 g/mol
• Exact Mass: 2648.89
• IUPAC Name: 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
• SMILES: CCC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.CCC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2.CC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.CC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2.C[C@@]12CC3CC(C(=O)C[C@@H]4CCNC[C@H]4F)(C1)C[C@](c1ccccc1)(C3)C2.C[C@@]12CC3CC(C(=O)C[C@H]4CCNC[C@@H]4F)(C1)C[C@](c1ccccc1)(C3)C2.O=C(CC1CCNCC1)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2
• InChI: InChI=1S/C28H39NO.C27H37NO.C26H37NO.C25H35NO.3C24H32FNO/c1-2-10-26-14-21-15-27(18-26,24-6-4-3-5-7-24)20-28(16-21,19-26)25(30)13-23-17-29-11-8-22(23)9-12-29;1-2-25-13-20-14-26(17-25,23-6-4-3-5-7-23)19-27(15-20,18-25)24(29)12-22-16-28-10-8-21(22)9-11-28;1-2-10-24-14-21-15-25(17-24,22-6-4-3-5-7-22)19-26(16-21,18-24)23(28)13-20-8-11-27-12-9-20;1-2-23-13-20-14-24(16-23,21-6-4-3-5-7-21)18-25(15-20,17-23)22(27)12-19-8-10-26-11-9-19;2*1-22-10-17-11-23(14-22,19-5-3-2-4-6-19)16-24(12-17,15-22)21(27)9-18-7-8-26-13-20(18)25;25-17-22-11-19-12-23(14-22,20-4-2-1-3-5-20)16-24(13-19,15-22)21(27)10-18-6-8-26-9-7-18/h3-7,21-23H,2,8-20H2,1H3;3-7,20-22H,2,8-19H2,1H3;3-7,20-21,27H,2,8-19H2,1H3;3-7,19-20,26H,2,8-18H2,1H3;2*2-6,17-18,20,26H,7-16H2,1H3;1-5,18-19,26H,6-17H2/t21?,23-,26+,27+,28?;20?,22-,25+,26+,27?;21?,24-,25-,26?;20?,23-,24-,25?;17?,18-,20+,22+,23+,24?;17?,18-,20+,22-,23-,24?;19?,22-,23+,24?/m0011100/s1
• InChIKey: NKDSPAGGCDYKMX-UEKSMCAHSA-N
• XLogP: 36.99
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2650.95
LogP ≤ 5	36.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone?

The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone (CID 159804017) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone.

What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone?

The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone is CCC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.CCC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2.CC[C@]12CC3CC(C(=O)CC4CCNCC4)(C1)C[C@@](c1ccccc1)(C3)C2.CC[C@]12CC3CC(C(=O)C[C@H]4CN5CCC4CC5)(C1)C[C@@](c1ccccc1)(C3)C2.C[C@@]12CC3CC(C(=O)C[C@@H]4CCNC[C@H]4F)(C1)C[C@](c1ccccc1)(C3)C2.C[C@@]12CC3CC(C(=O)C[C@H]4CCNC[C@@H]4F)(C1)C[C@](c1ccccc1)(C3)C2.O=C(CC1CCNCC1)C12CC3C[C@@](CF)(C1)C[C@](c1ccccc1)(C3)C2.

What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone?

The InChIKey is NKDSPAGGCDYKMX-UEKSMCAHSA-N. The full InChI is InChI=1S/C28H39NO.C27H37NO.C26H37NO.C25H35NO.3C24H32FNO/c1-2-10-26-14-21-15-27(18-26,24-6-4-3-5-7-24)20-28(16-21,19-26)25(30)13-23-17-29-11-8-22(23)9-12-29;1-2-25-13-20-14-26(17-25,23-6-4-3-5-7-23)19-27(15-20,18-25)24(29)12-22-16-28-10-8-21(22)9-11-28;1-2-10-24-14-21-15-25(17-24,22-6-4-3-5-7-22)19-26(16-21,18-24)23(28)13-20-8-11-27-12-9-20;1-2-23-13-20-14-24(16-23,21-6-4-3-5-7-21)18-25(15-20,17-23)22(27)12-19-8-10-26-11-9-19;2*1-22-10-17-11-23(14-22,19-5-3-2-4-6-19)16-24(12-17,15-22)21(27)9-18-7-8-26-13-20(18)25;25-17-22-11-19-12-23(14-22,20-4-2-1-3-5-20)16-24(13-19,15-22)21(27)10-18-6-8-26-9-7-18/h3-7,21-23H,2,8-20H2,1H3;3-7,20-22H,2,8-19H2,1H3;3-7,20-21,27H,2,8-19H2,1H3;3-7,19-20,26H,2,8-18H2,1H3;2*2-6,17-18,20,26H,7-16H2,1H3;1-5,18-19,26H,6-17H2/t21?,23-,26+,27+,28?;20?,22-,25+,26+,27?;21?,24-,25-,26?;20?,23-,24-,25?;17?,18-,20+,22+,23+,24?;17?,18-,20+,22-,23-,24?;19?,22-,23+,24?/m0011100/s1.

What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone?

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone has a molecular weight of 2650.95 g/mol, XLogP of 36.99, 35 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 159804017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).