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

C37H50N4O3 — CID 58727682

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

ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate (PubChem CID 58727682) has the molecular formula C37H50N4O3 and a molecular weight of 598.83 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate.

Molecular Properties

• Compound Name: ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate
• PubChem CID: 58727682
• Molecular Formula: C37H50N4O3
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.39
• IUPAC Name: ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate
• SMILES: CCOC(=O)C(C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1)C(C)(C)C
• InChI: InChI=1S/C37H50N4O3/c1-6-44-35(43)33(36(3,4)5)34(42)39-21-18-37(19-22-39,27-12-8-7-9-13-27)20-23-40-28-16-17-29(40)25-30(24-28)41-26(2)38-31-14-10-11-15-32(31)41/h7-15,28-30,33H,6,16-25H2,1-5H3/t28-,29+,30?,33?
• InChIKey: LGBMTSVGULYDGU-KRJUAMEDSA-N
• XLogP: 6.69
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	6.69
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 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate?

The IUPAC name of ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate (CID 58727682) is ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate.

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

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

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

The InChIKey is LGBMTSVGULYDGU-KRJUAMEDSA-N. The full InChI is InChI=1S/C37H50N4O3/c1-6-44-35(43)33(36(3,4)5)34(42)39-21-18-37(19-22-39,27-12-8-7-9-13-27)20-23-40-28-16-17-29(40)25-30(24-28)41-26(2)38-31-14-10-11-15-32(31)41/h7-15,28-30,33H,6,16-25H2,1-5H3/t28-,29+,30?,33?.

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

ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate has a molecular weight of 598.83 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,3-dimethyl-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]butanoate is sourced from PubChem (CID 58727682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).