[3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate

C32H30N2O9 — CID 142859251

About [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate

[3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate (PubChem CID 142859251) has the molecular formula C32H30N2O9 and a molecular weight of 586.60 g/mol. Its IUPAC name is [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate
• PubChem CID: 142859251
• Molecular Formula: C32H30N2O9
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.20
• IUPAC Name: [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate
• SMILES: CNCC(=O)Oc1cc2ccn3c(C=O)c(-c4cc(OC)c(O)cc4OC)c(-c4ccc(O)c(OC)c4)c3c2cc1OC
• InChI: InChI=1S/C32H30N2O9/c1-33-15-29(38)43-28-10-17-8-9-34-21(16-35)31(20-13-26(41-4)23(37)14-24(20)39-2)30(32(34)19(17)12-27(28)42-5)18-6-7-22(36)25(11-18)40-3/h6-14,16,33,36-37H,15H2,1-5H3
• InChIKey: UNGGKAQGDQTDSC-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 137.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate?

The IUPAC name of [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate (CID 142859251) is [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate.

What is the SMILES notation for [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate?

The canonical SMILES for [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate is CNCC(=O)Oc1cc2ccn3c(C=O)c(-c4cc(OC)c(O)cc4OC)c(-c4ccc(O)c(OC)c4)c3c2cc1OC.

What is the InChIKey of [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate?

The InChIKey is UNGGKAQGDQTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O9/c1-33-15-29(38)43-28-10-17-8-9-34-21(16-35)31(20-13-26(41-4)23(37)14-24(20)39-2)30(32(34)19(17)12-27(28)42-5)18-6-7-22(36)25(11-18)40-3/h6-14,16,33,36-37H,15H2,1-5H3.

What are the key properties of [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate?

[3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate has a molecular weight of 586.60 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-formyl-2-(4-hydroxy-2,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinolin-8-yl] 2-(methylamino)acetate is sourced from PubChem (CID 142859251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).