[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C33H39N5O — CID 58727883

About [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 58727883) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone
• PubChem CID: 58727883
• Molecular Formula: C33H39N5O
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.32
• IUPAC Name: [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc[nH]2)CC1
• InChI: InChI=1S/C33H39N5O/c1-24-35-29-10-5-6-12-31(29)38(24)28-22-26-13-14-27(23-28)37(26)21-17-33(25-8-3-2-4-9-25)15-19-36(20-16-33)32(39)30-11-7-18-34-30/h2-12,18,26-28,34H,13-17,19-23H2,1H3
• InChIKey: FOQKCYQXHRHNTM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 57.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The IUPAC name of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 58727883) is [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

What is the SMILES notation for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The canonical SMILES for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc[nH]2)CC1.

What is the InChIKey of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone?

The InChIKey is FOQKCYQXHRHNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O/c1-24-35-29-10-5-6-12-31(29)38(24)28-22-26-13-14-27(23-28)37(26)21-17-33(25-8-3-2-4-9-25)15-19-36(20-16-33)32(39)30-11-7-18-34-30/h2-12,18,26-28,34H,13-17,19-23H2,1H3.

What are the key properties of [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone?

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 521.71 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 58727883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).