(6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone

C28H32N6O2 — CID 129231291

About (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone

(6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129231291) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129231291
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
• SMILES: Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3C(N)C4)cc(CO)c21
• InChI: InChI=1S/C28H32N6O2/c1-32-25-20(15-35)10-19(28(36)34-14-17-6-7-23(34)21(29)9-17)11-22(25)31-27(32)24-12-18-3-2-8-30-26(18)33(24)13-16-4-5-16/h2-3,8,10-12,16-17,21,23,35H,4-7,9,13-15,29H2,1H3
• InChIKey: OVYDFXHXEMRLRX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone (CID 129231291) is (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone is Cn1c(-c2cc3cccnc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3C(N)C4)cc(CO)c21.

What is the InChIKey of (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is OVYDFXHXEMRLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-32-25-20(15-35)10-19(28(36)34-14-17-6-7-23(34)21(29)9-17)11-22(25)31-27(32)24-12-18-3-2-8-30-26(18)33(24)13-16-4-5-16/h2-3,8,10-12,16-17,21,23,35H,4-7,9,13-15,29H2,1H3.

What are the key properties of (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone?

(6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 484.60 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-2-azabicyclo[2.2.2]octan-2-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129231291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).