4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide

C40H41N11O6 — CID 168902636

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide

4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide (PubChem CID 168902636) has the molecular formula C40H41N11O6 and a molecular weight of 771.84 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide
• PubChem CID: 168902636
• Molecular Formula: C40H41N11O6
• Molecular Weight: 771.84 g/mol
• Exact Mass: 771.32
• IUPAC Name: 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide
• SMILES: C=C1CCCN1c1cc2c(c(CN(C)C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)CN(c1cccc(-c3nncn3CC)n1)C2=O
• InChI: InChI=1S/C40H41N11O6/c1-4-48-22-42-46-36(48)28-12-6-13-31(43-28)50-20-26-25(38(50)55)19-32(49-18-8-9-23(49)2)44-29(26)21-47(3)34(53)14-7-17-41-27-11-5-10-24-35(27)40(57)51(39(24)56)30-15-16-33(52)45-37(30)54/h5-6,10-13,19,22,30,41H,2,4,7-9,14-18,20-21H2,1,3H3,(H,45,52,54)
• InChIKey: SBHFMBIDCAKJCY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 195.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.84
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide?

The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide (CID 168902636) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide.

What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide?

The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide is C=C1CCCN1c1cc2c(c(CN(C)C(=O)CCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n1)CN(c1cccc(-c3nncn3CC)n1)C2=O.

What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide?

The InChIKey is SBHFMBIDCAKJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N11O6/c1-4-48-22-42-46-36(48)28-12-6-13-31(43-28)50-20-26-25(38(50)55)19-32(49-18-8-9-23(49)2)44-29(26)21-47(3)34(53)14-7-17-41-27-11-5-10-24-35(27)40(57)51(39(24)56)30-15-16-33(52)45-37(30)54/h5-6,10-13,19,22,30,41H,2,4,7-9,14-18,20-21H2,1,3H3,(H,45,52,54).

What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide?

4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide has a molecular weight of 771.84 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[[2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylidenepyrrolidin-1-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 168902636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).