4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide

C40H44N6O10 — CID 161429676

About 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide

4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide (PubChem CID 161429676) has the molecular formula C40H44N6O10 and a molecular weight of 768.82 g/mol. Its IUPAC name is 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide
• PubChem CID: 161429676
• Molecular Formula: C40H44N6O10
• Molecular Weight: 768.82 g/mol
• Exact Mass: 768.31
• IUPAC Name: 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCCC(=O)NCCOCCNC(=O)CCc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O
• InChI: InChI=1S/C40H44N6O10/c1-45-22-30(29-21-43-44-37(29)40(45)53)24-18-33(54-2)27(34(19-24)55-3)5-4-6-35(49)41-13-15-56-16-14-42-36(50)12-8-23-7-10-26-28(17-23)39(52)46(38(26)51)31-11-9-25(47)20-32(31)48/h7,10,17-19,21-22,31H,4-6,8-9,11-16,20H2,1-3H3,(H,41,49)(H,42,50)(H,43,44)
• InChIKey: BVHDWEXEFHWBSZ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 208.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.82
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide?

The IUPAC name of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide (CID 161429676) is 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide.

What is the SMILES notation for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide?

The canonical SMILES for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCCC(=O)NCCOCCNC(=O)CCc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.

What is the InChIKey of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide?

The InChIKey is BVHDWEXEFHWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O10/c1-45-22-30(29-21-43-44-37(29)40(45)53)24-18-33(54-2)27(34(19-24)55-3)5-4-6-35(49)41-13-15-56-16-14-42-36(50)12-8-23-7-10-26-28(17-23)39(52)46(38(26)51)31-11-9-25(47)20-32(31)48/h7,10,17-19,21-22,31H,4-6,8-9,11-16,20H2,1-3H3,(H,41,49)(H,42,50)(H,43,44).

What are the key properties of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide?

4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide has a molecular weight of 768.82 g/mol, XLogP of 2.44, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propanoylamino]ethoxy]ethyl]butanamide is sourced from PubChem (CID 161429676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).