2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide

C25H31BrN4O5 — CID 69460209

About 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide

2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide (PubChem CID 69460209) has the molecular formula C25H31BrN4O5 and a molecular weight of 547.45 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
• PubChem CID: 69460209
• Molecular Formula: C25H31BrN4O5
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(=O)NCC(=O)O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H30N4O5.BrH/c1-6-16-8-7-14-12-29(23(26)21(14)28-16)13-19(30)15-9-17(24(33)27-11-20(31)32)22(34-5)18(10-15)25(2,3)4;/h7-10,26H,6,11-13H2,1-5H3,(H,27,33)(H,31,32);1H/b26-23-
• InChIKey: XHEOQZMFIPWUHK-NYIQPMNJSA-N
• XLogP: 3.37
• TPSA: 132.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide?

The IUPAC name of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide (CID 69460209) is 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide.

What is the SMILES notation for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide?

The canonical SMILES for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide is Br.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(C(=O)NCC(=O)O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide?

The InChIKey is XHEOQZMFIPWUHK-NYIQPMNJSA-N. The full InChI is InChI=1S/C25H30N4O5.BrH/c1-6-16-8-7-14-12-29(23(26)21(14)28-16)13-19(30)15-9-17(24(33)27-11-20(31)32)22(34-5)18(10-15)25(2,3)4;/h7-10,26H,6,11-13H2,1-5H3,(H,27,33)(H,31,32);1H/b26-23-;.

What are the key properties of 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide?

2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide has a molecular weight of 547.45 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide is sourced from PubChem (CID 69460209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).