[2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate

C37H42N4O3 — CID 58728019

About [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate

[2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate (PubChem CID 58728019) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate
• PubChem CID: 58728019
• Molecular Formula: C37H42N4O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.33
• IUPAC Name: [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
• InChI: InChI=1S/C37H42N4O3/c1-26-38-33-13-7-8-14-34(33)41(26)31-24-29-16-17-30(25-31)40(29)23-20-37(28-10-4-3-5-11-28)18-21-39(22-19-37)36(43)32-12-6-9-15-35(32)44-27(2)42/h3-15,29-31H,16-25H2,1-2H3/t29-,30+,31?
• InChIKey: XUIRHXNAVKIOME-BETPUDKTSA-N
• XLogP: 6.70
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate?

The IUPAC name of [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate (CID 58728019) is [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate.

What is the SMILES notation for [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate?

The canonical SMILES for [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.

What is the InChIKey of [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate?

The InChIKey is XUIRHXNAVKIOME-BETPUDKTSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-26-38-33-13-7-8-14-34(33)41(26)31-24-29-16-17-30(25-31)40(29)23-20-37(28-10-4-3-5-11-28)18-21-39(22-19-37)36(43)32-12-6-9-15-35(32)44-27(2)42/h3-15,29-31H,16-25H2,1-2H3/t29-,30+,31?.

What are the key properties of [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate?

[2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate has a molecular weight of 590.77 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 58728019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).