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

C26H30N6O3 — CID 129230099

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

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230099) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230099
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.24
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
• SMILES: COCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C)cc2cccnc21
• InChI: InChI=1S/C26H30N6O3/c1-30-23-18(29-25(30)20-12-15-5-4-8-28-24(15)31(20)9-10-34-2)11-17(13-21(23)35-3)26(33)32-14-16-6-7-19(32)22(16)27/h4-5,8,11-13,16,19,22H,6-7,9-10,14,27H2,1-3H3/t16-,19-,22-/m1/s1
• InChIKey: XKYAEBUDHURFKR-ZWDAVXSWSA-N
• XLogP: 2.81
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone (CID 129230099) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is COCCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c3n2C)cc2cccnc21.

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

The InChIKey is XKYAEBUDHURFKR-ZWDAVXSWSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-30-23-18(29-25(30)20-12-15-5-4-8-28-24(15)31(20)9-10-34-2)11-17(13-21(23)35-3)26(33)32-14-16-6-7-19(32)22(16)27/h4-5,8,11-13,16,19,22H,6-7,9-10,14,27H2,1-3H3/t16-,19-,22-/m1/s1.

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

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 474.57 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).