8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

C26H33N3O2 — CID 110233943

About 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 110233943) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 110233943
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: COc1ccc(C2(O)CC3CCC(C2)N3Cc2c(C(C)(C)C)[nH]c3ncccc23)cc1
• InChI: InChI=1S/C26H33N3O2/c1-25(2,3)23-22(21-6-5-13-27-24(21)28-23)16-29-18-9-10-19(29)15-26(30,14-18)17-7-11-20(31-4)12-8-17/h5-8,11-13,18-19,30H,9-10,14-16H2,1-4H3,(H,27,28)
• InChIKey: LQNOUHLSVPDEEH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 110233943) is 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C2(O)CC3CCC(C2)N3Cc2c(C(C)(C)C)[nH]c3ncccc23)cc1.

What is the InChIKey of 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is LQNOUHLSVPDEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-25(2,3)23-22(21-6-5-13-27-24(21)28-23)16-29-18-9-10-19(29)15-26(30,14-18)17-7-11-20(31-4)12-8-17/h5-8,11-13,18-19,30H,9-10,14-16H2,1-4H3,(H,27,28).

What are the key properties of 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?

8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 419.57 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 110233943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).