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

C35H46N4O3 — CID 58728322

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

ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate (PubChem CID 58728322) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate
• PubChem CID: 58728322
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate
• SMILES: CCOC(=O)C(C)(C)C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
• InChI: InChI=1S/C35H46N4O3/c1-5-42-33(41)34(3,4)32(40)37-20-17-35(18-21-37,26-11-7-6-8-12-26)19-22-38-27-15-16-28(38)24-29(23-27)39-25(2)36-30-13-9-10-14-31(30)39/h6-14,27-29H,5,15-24H2,1-4H3/t27-,28+,29?
• InChIKey: GROXTSYRWSADHF-ULJKERAFSA-N
• XLogP: 6.05
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate (CID 58728322) is ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate.

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

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

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

The InChIKey is GROXTSYRWSADHF-ULJKERAFSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-5-42-33(41)34(3,4)32(40)37-20-17-35(18-21-37,26-11-7-6-8-12-26)19-22-38-27-15-16-28(38)24-29(23-27)39-25(2)36-30-13-9-10-14-31(30)39/h6-14,27-29H,5,15-24H2,1-4H3/t27-,28+,29?.

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

ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate has a molecular weight of 570.78 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,2-dimethyl-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 58728322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).