tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

C35H48N4O3 — CID 68677227

About tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68677227) has the molecular formula C35H48N4O3 and a molecular weight of 572.79 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68677227
• Molecular Formula: C35H48N4O3
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.37
• IUPAC Name: tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
• SMILES: CCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C35H48N4O3/c1-6-41-30-11-9-10-26(22-30)35(16-19-37(20-17-35)33(40)42-34(3,4)5)18-21-38-27-14-15-28(38)24-29(23-27)39-25(2)36-31-12-7-8-13-32(31)39/h7-13,22,27-29H,6,14-21,23-24H2,1-5H3
• InChIKey: LCYOKRUBSBNAIQ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate (CID 68677227) is tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is CCOc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is LCYOKRUBSBNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O3/c1-6-41-30-11-9-10-26(22-30)35(16-19-37(20-17-35)33(40)42-34(3,4)5)18-21-38-27-14-15-28(38)24-29(23-27)39-25(2)36-31-12-7-8-13-32(31)39/h7-13,22,27-29H,6,14-21,23-24H2,1-5H3.

What are the key properties of tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 572.79 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-ethoxyphenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68677227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).