[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C36H40N6O — CID 58728385

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

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58728385) has the molecular formula C36H40N6O and a molecular weight of 572.76 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-pyrrolo[2,3-b]pyridin-3-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-pyrrolo[2,3-b]pyridin-3-yl)methanone
• PubChem CID: 58728385
• Molecular Formula: C36H40N6O
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.33
• IUPAC Name: [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• SMILES: Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C36H40N6O/c1-25-39-32-11-5-6-12-33(32)42(25)29-22-27-13-14-28(23-29)41(27)21-17-36(26-8-3-2-4-9-26)15-19-40(20-16-36)35(43)31-24-38-34-30(31)10-7-18-37-34/h2-12,18,24,27-29H,13-17,19-23H2,1H3,(H,37,38)
• InChIKey: XSNNVRYZQYAQBX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-pyrrolo[2,3-b]pyridin-3-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-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58728385) is [4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-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-pyrrolo[2,3-b]pyridin-3-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-pyrrolo[2,3-b]pyridin-3-yl)methanone is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2c[nH]c3ncccc23)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-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The InChIKey is XSNNVRYZQYAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O/c1-25-39-32-11-5-6-12-33(32)42(25)29-22-27-13-14-28(23-29)41(27)21-17-36(26-8-3-2-4-9-26)15-19-40(20-16-36)35(43)31-24-38-34-30(31)10-7-18-37-34/h2-12,18,24,27-29H,13-17,19-23H2,1H3,(H,37,38).

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-pyrrolo[2,3-b]pyridin-3-yl)methanone?

[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 572.76 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).