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

C40H48N4O — CID 58727790

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

[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone (PubChem CID 58727790) has the molecular formula C40H48N4O and a molecular weight of 600.85 g/mol. Its IUPAC name is [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone
• PubChem CID: 58727790
• Molecular Formula: C40H48N4O
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.38
• IUPAC Name: [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2(c3ccccc3)CCCC2)CC1
• InChI: InChI=1S/C40H48N4O/c1-30-41-36-16-8-9-17-37(36)44(30)35-28-33-18-19-34(29-35)43(33)27-24-39(31-12-4-2-5-13-31)22-25-42(26-23-39)38(45)40(20-10-11-21-40)32-14-6-3-7-15-32/h2-9,12-17,33-35H,10-11,18-29H2,1H3/t33-,34+,35?
• InChIKey: JOFALGSCCKBTMA-ZILSETFPSA-N
• XLogP: 7.98
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone (CID 58727790) is [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone.

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

The canonical SMILES for [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C2(c3ccccc3)CCCC2)CC1.

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

The InChIKey is JOFALGSCCKBTMA-ZILSETFPSA-N. The full InChI is InChI=1S/C40H48N4O/c1-30-41-36-16-8-9-17-37(36)44(30)35-28-33-18-19-34(29-35)43(33)27-24-39(31-12-4-2-5-13-31)22-25-42(26-23-39)38(45)40(20-10-11-21-40)32-14-6-3-7-15-32/h2-9,12-17,33-35H,10-11,18-29H2,1H3/t33-,34+,35?.

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

[4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone has a molecular weight of 600.85 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 58727790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).