(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H42N6O2 — CID 166815396

About (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166815396) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166815396
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCc1ccc2cc(-c3nc4cc(C(=O)N5C6CCC5C(N)C6)cc(OC)c4n3C)n(CCCCCC3CC3)c2n1
• InChI: InChI=1S/C33H42N6O2/c1-4-23-12-11-21-17-28(38(31(21)35-23)15-7-5-6-8-20-9-10-20)32-36-26-16-22(18-29(41-3)30(26)37(32)2)33(40)39-24-13-14-27(39)25(34)19-24/h11-12,16-18,20,24-25,27H,4-10,13-15,19,34H2,1-3H3
• InChIKey: WGWOKZQEBKCVKY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 91.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166815396) is (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCc1ccc2cc(-c3nc4cc(C(=O)N5C6CCC5C(N)C6)cc(OC)c4n3C)n(CCCCCC3CC3)c2n1.

What is the InChIKey of (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is WGWOKZQEBKCVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-4-23-12-11-21-17-28(38(31(21)35-23)15-7-5-6-8-20-9-10-20)32-36-26-16-22(18-29(41-3)30(26)37(32)2)33(40)39-24-13-14-27(39)25(34)19-24/h11-12,16-18,20,24-25,27H,4-10,13-15,19,34H2,1-3H3.

What are the key properties of (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

(2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 554.74 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-7-azabicyclo[2.2.1]heptan-7-yl)-[2-[1-(5-cyclopropylpentyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166815396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).