(2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

C37H44N4O3 — CID 58727738

About (2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone

(2,6-dimethoxyphenyl)-[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 58727738) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[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: (2,6-dimethoxyphenyl)-[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: 58727738
• Molecular Formula: C37H44N4O3
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.34
• IUPAC Name: (2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
• SMILES: COc1cccc(OC)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
• InChI: InChI=1S/C37H44N4O3/c1-26-38-31-12-7-8-13-32(31)41(26)30-24-28-16-17-29(25-30)40(28)23-20-37(27-10-5-4-6-11-27)18-21-39(22-19-37)36(42)35-33(43-2)14-9-15-34(35)44-3/h4-15,28-30H,16-25H2,1-3H3/t28-,29+,30?
• InChIKey: HICIPAPHDABQQM-BWMKXQIXSA-N
• XLogP: 6.79
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[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 (2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone (CID 58727738) is (2,6-dimethoxyphenyl)-[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 (2,6-dimethoxyphenyl)-[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 (2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.

What is the InChIKey of (2,6-dimethoxyphenyl)-[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 HICIPAPHDABQQM-BWMKXQIXSA-N. The full InChI is InChI=1S/C37H44N4O3/c1-26-38-31-12-7-8-13-32(31)41(26)30-24-28-16-17-29(25-30)40(28)23-20-37(27-10-5-4-6-11-27)18-21-39(22-19-37)36(42)35-33(43-2)14-9-15-34(35)44-3/h4-15,28-30H,16-25H2,1-3H3/t28-,29+,30?.

What are the key properties of (2,6-dimethoxyphenyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone?

(2,6-dimethoxyphenyl)-[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 592.78 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethoxyphenyl)-[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 58727738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).