5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C36H43N3O6 — CID 135786348

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786348) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135786348
• Molecular Formula: C36H43N3O6
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.32
• IUPAC Name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C36H43N3O6/c1-7-8-9-10-17-45-28-14-12-25(21-30(28)44-6)35-32-33(31-23(3)18-22(2)19-26(31)40)37-38-34(32)36(41)39(35)16-15-24-11-13-27(42-4)29(20-24)43-5/h11-14,18-21,35,40H,7-10,15-17H2,1-6H3,(H,37,38)
• InChIKey: NDRLVCCILUOQJU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786348) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is NDRLVCCILUOQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-7-8-9-10-17-45-28-14-12-25(21-30(28)44-6)35-32-33(31-23(3)18-22(2)19-26(31)40)37-38-34(32)36(41)39(35)16-15-24-11-13-27(42-4)29(20-24)43-5/h11-14,18-21,35,40H,7-10,15-17H2,1-6H3,(H,37,38).

What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 613.76 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).