2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde

C32H33NO8 — CID 142859216

About 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde

2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde (PubChem CID 142859216) has the molecular formula C32H33NO8 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde
• PubChem CID: 142859216
• Molecular Formula: C32H33NO8
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.22
• IUPAC Name: 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde
• SMILES: COc1cc(-c2c(C)c(C=O)n3ccc4cc(OC)c(OC)cc4c23)ccc1O.COc1cc(O)c(OC)cc1C
• InChI: InChI=1S/C23H21NO5.C9H12O3/c1-13-17(12-25)24-8-7-14-9-20(28-3)21(29-4)11-16(14)23(24)22(13)15-5-6-18(26)19(10-15)27-2;1-6-4-9(12-3)7(10)5-8(6)11-2/h5-12,26H,1-4H3;4-5,10H,1-3H3
• InChIKey: CRSDEFVPCLBTSW-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 108.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde?

The IUPAC name of 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde (CID 142859216) is 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde.

What is the SMILES notation for 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde?

The canonical SMILES for 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde is COc1cc(-c2c(C)c(C=O)n3ccc4cc(OC)c(OC)cc4c23)ccc1O.COc1cc(O)c(OC)cc1C.

What is the InChIKey of 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde?

The InChIKey is CRSDEFVPCLBTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5.C9H12O3/c1-13-17(12-25)24-8-7-14-9-20(28-3)21(29-4)11-16(14)23(24)22(13)15-5-6-18(26)19(10-15)27-2;1-6-4-9(12-3)7(10)5-8(6)11-2/h5-12,26H,1-4H3;4-5,10H,1-3H3.

What are the key properties of 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde?

2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde has a molecular weight of 559.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethoxy-4-methylphenol;1-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-2-methylpyrrolo[2,1-a]isoquinoline-3-carbaldehyde is sourced from PubChem (CID 142859216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).