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

C33H44N4O — CID 53260398

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

2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one (PubChem CID 53260398) has the molecular formula C33H44N4O and a molecular weight of 512.74 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one
• PubChem CID: 53260398
• Molecular Formula: C33H44N4O
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.35
• IUPAC Name: 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
• InChI: InChI=1S/C33H44N4O/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28?
• InChIKey: SBQOMISLKZTLHT-FITHBNAOSA-N
• XLogP: 6.51
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one (CID 53260398) is 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one.

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

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

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

The InChIKey is SBQOMISLKZTLHT-FITHBNAOSA-N. The full InChI is InChI=1S/C33H44N4O/c1-24-34-29-12-8-9-13-30(29)37(24)28-22-26-14-15-27(23-28)36(26)21-18-33(25-10-6-5-7-11-25)16-19-35(20-17-33)31(38)32(2,3)4/h5-13,26-28H,14-23H2,1-4H3/t26-,27+,28?.

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

2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one has a molecular weight of 512.74 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 53260398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).