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

C32H38N6O — CID 58728798

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

imidazol-1-yl-[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 58728798) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is imidazol-1-yl-[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: imidazol-1-yl-[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: 58728798
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: imidazol-1-yl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)n2ccnc2)CC1
• InChI: InChI=1S/C32H38N6O/c1-24-34-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)19-15-32(25-7-3-2-4-8-25)13-17-35(18-14-32)31(39)36-20-16-33-23-36/h2-10,16,20,23,26-28H,11-15,17-19,21-22H2,1H3/t26-,27+,28?
• InChIKey: JYWJKCTUDOBYIG-FITHBNAOSA-N
• XLogP: 5.80
• TPSA: 59.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-[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 imidazol-1-yl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 58728798) is imidazol-1-yl-[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 imidazol-1-yl-[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 imidazol-1-yl-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)n2ccnc2)CC1.

What is the InChIKey of imidazol-1-yl-[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 JYWJKCTUDOBYIG-FITHBNAOSA-N. The full InChI is InChI=1S/C32H38N6O/c1-24-34-29-9-5-6-10-30(29)38(24)28-21-26-11-12-27(22-28)37(26)19-15-32(25-7-3-2-4-8-25)13-17-35(18-14-32)31(39)36-20-16-33-23-36/h2-10,16,20,23,26-28H,11-15,17-19,21-22H2,1H3/t26-,27+,28?.

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

imidazol-1-yl-[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 522.70 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for imidazol-1-yl-[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 58728798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).