3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid

C25H31N3O4 — CID 67138305

About 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid

3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid (PubChem CID 67138305) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
• PubChem CID: 67138305
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
• SMILES: [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CCC(=O)O)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C25H31N3O4/c1-6-18-9-7-16-13-28(24(26)22(16)27-18)14-20(29)17-11-15(8-10-21(30)31)23(32-5)19(12-17)25(2,3)4/h7,9,11-12,26H,6,8,10,13-14H2,1-5H3,(H,30,31)/b26-24-
• InChIKey: VIVOLKUINOZXHS-LCUIJRPUSA-N
• XLogP: 3.99
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid (CID 67138305) is 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid.

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

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

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

The InChIKey is VIVOLKUINOZXHS-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-6-18-9-7-16-13-28(24(26)22(16)27-18)14-20(29)17-11-15(8-10-21(30)31)23(32-5)19(12-17)25(2,3)4/h7,9,11-12,26H,6,8,10,13-14H2,1-5H3,(H,30,31)/b26-24-.

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

3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 437.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 67138305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).