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

C30H38N4O — CID 58727746

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

2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde (PubChem CID 58727746) has the molecular formula C30H38N4O and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde
• PubChem CID: 58727746
• Molecular Formula: C30H38N4O
• Molecular Weight: 470.66 g/mol
• Exact Mass: 470.30
• IUPAC Name: 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(CC=O)CC1
• InChI: InChI=1S/C30H38N4O/c1-23-31-28-9-5-6-10-29(28)34(23)27-21-25-11-12-26(22-27)33(25)18-15-30(24-7-3-2-4-8-24)13-16-32(17-14-30)19-20-35/h2-10,20,25-27H,11-19,21-22H2,1H3/t25-,26+,27?
• InChIKey: VSLSAIFDJCJIRB-ZVBBVAIHSA-N
• XLogP: 5.14
• TPSA: 41.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde (CID 58727746) is 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde.

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

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

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

The InChIKey is VSLSAIFDJCJIRB-ZVBBVAIHSA-N. The full InChI is InChI=1S/C30H38N4O/c1-23-31-28-9-5-6-10-29(28)34(23)27-21-25-11-12-26(22-27)33(25)18-15-30(24-7-3-2-4-8-24)13-16-32(17-14-30)19-20-35/h2-10,20,25-27H,11-19,21-22H2,1H3/t25-,26+,27?.

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

2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde has a molecular weight of 470.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetaldehyde is sourced from PubChem (CID 58727746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).