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

C34H41N5O — CID 58728256

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

[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 58728256) has the molecular formula C34H41N5O and a molecular weight of 535.74 g/mol. Its IUPAC name is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
• PubChem CID: 58728256
• Molecular Formula: C34H41N5O
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.33
• IUPAC Name: [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccn2C)CC1
• InChI: InChI=1S/C34H41N5O/c1-25-35-30-11-6-7-12-31(30)39(25)29-23-27-14-15-28(24-29)38(27)22-18-34(26-9-4-3-5-10-26)16-20-37(21-17-34)33(40)32-13-8-19-36(32)2/h3-13,19,27-29H,14-18,20-24H2,1-2H3/t27-,28+,29?
• InChIKey: RROBFVUMUXCGFX-ULJKERAFSA-N
• XLogP: 6.12
• TPSA: 46.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 58728256) is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

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

The canonical SMILES for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccn2C)CC1.

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

The InChIKey is RROBFVUMUXCGFX-ULJKERAFSA-N. The full InChI is InChI=1S/C34H41N5O/c1-25-35-30-11-6-7-12-31(30)39(25)29-23-27-14-15-28(24-29)38(27)22-18-34(26-9-4-3-5-10-26)16-20-37(21-17-34)33(40)32-13-8-19-36(32)2/h3-13,19,27-29H,14-18,20-24H2,1-2H3/t27-,28+,29?.

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

[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 535.74 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 58728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).