[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone

C26H30N6O2 — CID 129231301

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone (PubChem CID 129231301) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone
• PubChem CID: 129231301
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)ccc3n2CCOC)cc2cccnc21
• InChI: InChI=1S/C26H30N6O2/c1-3-30-22(14-16-5-4-10-28-24(16)30)25-29-19-13-17(6-8-20(19)31(25)11-12-34-2)26(33)32-15-18-7-9-21(32)23(18)27/h4-6,8,10,13-14,18,21,23H,3,7,9,11-12,15,27H2,1-2H3/t18-,21-,23-/m1/s1
• InChIKey: NVJIURZRQFKNEJ-JMUQELJHSA-N
• XLogP: 3.28
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone (CID 129231301) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)ccc3n2CCOC)cc2cccnc21.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone?

The InChIKey is NVJIURZRQFKNEJ-JMUQELJHSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-3-30-22(14-16-5-4-10-28-24(16)30)25-29-19-13-17(6-8-20(19)31(25)11-12-34-2)26(33)32-15-18-7-9-21(32)23(18)27/h4-6,8,10,13-14,18,21,23H,3,7,9,11-12,15,27H2,1-2H3/t18-,21-,23-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone has a molecular weight of 458.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-(2-methoxyethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 129231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).