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 |
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| PubChem CID | 69458032 |
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| Molecular Formula | C26H32N4O4 |
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| Molecular Weight | 464.57 g/mol |
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| Exact Mass | 464.24 |
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| 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 |
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| SMILES | [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(N(C)C(=O)CCC(=O)O)c(C(C)(C)C)c1 |
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| 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- |
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| InChIKey | IWUORUKIVSZZLK-RFBIWTDZSA-N |
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| XLogP | 3.79 |
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| TPSA | 114.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| 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'} |
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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).