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

C33H44N4O2 — CID 54585970

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

3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one (PubChem CID 54585970) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1-[4-[2-[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: 3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one
• PubChem CID: 54585970
• Molecular Formula: C33H44N4O2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.35
• IUPAC Name: 3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)CO)CC1
• InChI: InChI=1S/C33H44N4O2/c1-24-34-29-11-7-8-12-30(29)37(24)28-21-26-13-14-27(22-28)36(26)20-17-33(25-9-5-4-6-10-25)15-18-35(19-16-33)31(39)32(2,3)23-38/h4-12,26-28,38H,13-23H2,1-3H3
• InChIKey: IBTNQJYKQQGHQP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1-[4-[2-[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 3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one (CID 54585970) is 3-hydroxy-2,2-dimethyl-1-[4-[2-[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 3-hydroxy-2,2-dimethyl-1-[4-[2-[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 3-hydroxy-2,2-dimethyl-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]propan-1-one is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)CO)CC1.

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

The InChIKey is IBTNQJYKQQGHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O2/c1-24-34-29-11-7-8-12-30(29)37(24)28-21-26-13-14-27(22-28)36(26)20-17-33(25-9-5-4-6-10-25)15-18-35(19-16-33)31(39)32(2,3)23-38/h4-12,26-28,38H,13-23H2,1-3H3.

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

3-hydroxy-2,2-dimethyl-1-[4-[2-[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 528.74 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2,2-dimethyl-1-[4-[2-[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 54585970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).