4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide

C40H44N4O9 — CID 159564447

About 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide

4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide (PubChem CID 159564447) has the molecular formula C40H44N4O9 and a molecular weight of 724.81 g/mol. Its IUPAC name is 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide
• PubChem CID: 159564447
• Molecular Formula: C40H44N4O9
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.31
• IUPAC Name: 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CCCC(=O)NCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O
• InChI: InChI=1S/C40H44N4O9/c1-42-16-14-27-31(23-43(2)40(50)37(27)42)25-20-34(51-3)29(35(21-25)52-4)8-5-9-36(47)41-15-18-53-17-6-7-24-10-12-28-30(19-24)39(49)44(38(28)48)32-13-11-26(45)22-33(32)46/h10,12,14,16,19-21,23,32H,5-9,11,13,15,17-18,22H2,1-4H3,(H,41,47)
• InChIKey: LBVWVVYZBVXSGT-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 155.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide?

The IUPAC name of 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide (CID 159564447) is 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide.

What is the SMILES notation for 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide?

The canonical SMILES for 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide is COc1cc(-c2cn(C)c(=O)c3c2ccn3C)cc(OC)c1CCCC(=O)NCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.

What is the InChIKey of 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide?

The InChIKey is LBVWVVYZBVXSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O9/c1-42-16-14-27-31(23-43(2)40(50)37(27)42)25-20-34(51-3)29(35(21-25)52-4)8-5-9-36(47)41-15-18-53-17-6-7-24-10-12-28-30(19-24)39(49)44(38(28)48)32-13-11-26(45)22-33(32)46/h10,12,14,16,19-21,23,32H,5-9,11,13,15,17-18,22H2,1-4H3,(H,41,47).

What are the key properties of 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide?

4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide has a molecular weight of 724.81 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,6-dimethyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-2,6-dimethoxyphenyl]-N-[2-[3-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl]butanamide is sourced from PubChem (CID 159564447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).