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

C36H46N4O3 — CID 58727869

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

ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate (PubChem CID 58727869) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate
• PubChem CID: 58727869
• Molecular Formula: C36H46N4O3
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.36
• IUPAC Name: ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate
• SMILES: CCOC(=O)C1(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)CCC1
• InChI: InChI=1S/C36H46N4O3/c1-3-43-34(42)36(16-9-17-36)33(41)38-21-18-35(19-22-38,27-10-5-4-6-11-27)20-23-39-28-14-15-29(39)25-30(24-28)40-26(2)37-31-12-7-8-13-32(31)40/h4-8,10-13,28-30H,3,9,14-25H2,1-2H3/t28-,29+,30?
• InChIKey: KPVCTLOQRUDHHX-BWMKXQIXSA-N
• XLogP: 6.20
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	6.20
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 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate (CID 58727869) is ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)CCC1.

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

The InChIKey is KPVCTLOQRUDHHX-BWMKXQIXSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-3-43-34(42)36(16-9-17-36)33(41)38-21-18-35(19-22-38,27-10-5-4-6-11-27)20-23-39-28-14-15-29(39)25-30(24-28)40-26(2)37-31-12-7-8-13-32(31)40/h4-8,10-13,28-30H,3,9,14-25H2,1-2H3/t28-,29+,30?.

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

ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate has a molecular weight of 582.79 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 58727869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).