3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one

C33H41N5O3 — CID 58728162

About 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one

3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 58728162) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 58728162
• Molecular Formula: C33H41N5O3
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.32
• IUPAC Name: 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CC(O)C(=O)N2)CC1
• InChI: InChI=1S/C33H41N5O3/c1-22-34-27-9-5-6-10-29(27)38(22)26-19-24-11-12-25(20-26)37(24)18-15-33(23-7-3-2-4-8-23)13-16-36(17-14-33)32(41)28-21-30(39)31(40)35-28/h2-10,24-26,28,30,39H,11-21H2,1H3,(H,35,40)
• InChIKey: FRTWGADJOWTIBD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one (CID 58728162) is 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C2CC(O)C(=O)N2)CC1.

What is the InChIKey of 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is FRTWGADJOWTIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-22-34-27-9-5-6-10-29(27)38(22)26-19-24-11-12-25(20-26)37(24)18-15-33(23-7-3-2-4-8-23)13-16-36(17-14-33)32(41)28-21-30(39)31(40)35-28/h2-10,24-26,28,30,39H,11-21H2,1H3,(H,35,40).

What are the key properties of 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one?

3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 555.72 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 58728162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).