1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide

C25H34BrN3O2 — CID 22930041

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (PubChem CID 22930041) has the molecular formula C25H34BrN3O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
• PubChem CID: 22930041
• Molecular Formula: C25H34BrN3O2
• Molecular Weight: 488.47 g/mol
• Exact Mass: 487.18
• IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H33N3O2.BrH/c1-8-17-10-9-15-13-28(23(26)21(15)27-17)14-20(29)16-11-18(24(2,3)4)22(30)19(12-16)25(5,6)7;/h9-12,26,30H,8,13-14H2,1-7H3;1H/b26-23-
• InChIKey: YXUWCGGSDPDQDK-NYIQPMNJSA-N
• XLogP: 5.55
• TPSA: 77.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (CID 22930041) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The InChIKey is YXUWCGGSDPDQDK-NYIQPMNJSA-N. The full InChI is InChI=1S/C25H33N3O2.BrH/c1-8-17-10-9-15-13-28(23(26)21(15)27-17)14-20(29)16-11-18(24(2,3)4)22(30)19(12-16)25(5,6)7;/h9-12,26,30H,8,13-14H2,1-7H3;1H/b26-23-;.

What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide has a molecular weight of 488.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is sourced from PubChem (CID 22930041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).