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

C26H32N4O4 — CID 69458032

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

4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid (PubChem CID 69458032) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid
• PubChem CID: 69458032
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid
• SMILES: [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(N(C)C(=O)CCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H32N4O4/c1-6-18-9-7-17-14-30(25(27)24(17)28-18)15-21(31)16-8-10-20(19(13-16)26(2,3)4)29(5)22(32)11-12-23(33)34/h7-10,13,27H,6,11-12,14-15H2,1-5H3,(H,33,34)/b27-25-
• InChIKey: IWUORUKIVSZZLK-RFBIWTDZSA-N
• XLogP: 3.79
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	3.79
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 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid (CID 69458032) is 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid is [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(N(C)C(=O)CCC(=O)O)c(C(C)(C)C)c1.

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

The InChIKey is IWUORUKIVSZZLK-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-6-18-9-7-17-14-30(25(27)24(17)28-18)15-21(31)16-8-10-20(19(13-16)26(2,3)4)29(5)22(32)11-12-23(33)34/h7-10,13,27H,6,11-12,14-15H2,1-5H3,(H,33,34)/b27-25-.

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

4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid has a molecular weight of 464.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 69458032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).