[4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

C38H46N4O — CID 142910213

About [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

[4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 142910213) has the molecular formula C38H46N4O and a molecular weight of 574.81 g/mol. Its IUPAC name is [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 142910213
• Molecular Formula: C38H46N4O
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.37
• IUPAC Name: [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: Cc1cc(C)c(C(=O)N2CCC(CCN3C4CC[C@@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c(C)c1
• InChI: InChI=1S/C38H46N4O/c1-26-22-27(2)36(28(3)23-26)37(43)40-19-16-38(17-20-40,30-10-6-5-7-11-30)18-21-41-31-14-15-32(41)25-33(24-31)42-29(4)39-34-12-8-9-13-35(34)42/h5-13,22-23,31-33H,14-21,24-25H2,1-4H3/t31-,32?,33?/m1/s1
• InChIKey: BPQGOZDNQDKPRW-PRVZDSGASA-N
• XLogP: 7.70
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (CID 142910213) is [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCC(CCN3C4CC[C@@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c(C)c1.

What is the InChIKey of [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is BPQGOZDNQDKPRW-PRVZDSGASA-N. The full InChI is InChI=1S/C38H46N4O/c1-26-22-27(2)36(28(3)23-26)37(43)40-19-16-38(17-20-40,30-10-6-5-7-11-30)18-21-41-31-14-15-32(41)25-33(24-31)42-29(4)39-34-12-8-9-13-35(34)42/h5-13,22-23,31-33H,14-21,24-25H2,1-4H3/t31-,32?,33?/m1/s1.

What are the key properties of [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

[4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 574.81 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 142910213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).