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

C32H39N5O — CID 44573252

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

2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 44573252) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole
• PubChem CID: 44573252
• Molecular Formula: C32H39N5O
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.32
• IUPAC Name: 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1
• InChI: InChI=1S/C32H39N5O/c1-24-34-29-9-5-6-10-30(29)37(24)28-21-26-11-12-27(22-28)36(26)19-15-32(25-7-3-2-4-8-25)13-17-35(18-14-32)23-31-33-16-20-38-31/h2-10,16,20,26-28H,11-15,17-19,21-23H2,1H3/t26-,27+,28?
• InChIKey: GNTGLDHNPBBPGV-FITHBNAOSA-N
• XLogP: 6.12
• TPSA: 50.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole (CID 44573252) is 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole.

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

The canonical SMILES for 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(Cc2ncco2)CC1.

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

The InChIKey is GNTGLDHNPBBPGV-FITHBNAOSA-N. The full InChI is InChI=1S/C32H39N5O/c1-24-34-29-9-5-6-10-30(29)37(24)28-21-26-11-12-27(22-28)36(26)19-15-32(25-7-3-2-4-8-25)13-17-35(18-14-32)23-31-33-16-20-38-31/h2-10,16,20,26-28H,11-15,17-19,21-23H2,1H3/t26-,27+,28?.

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

2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 509.70 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 44573252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).