3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

C29H30N2O6 — CID 2840973

About 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione

3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2840973) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
• PubChem CID: 2840973
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
• SMILES: COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C2CC(=O)N(c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C29H30N2O6/c1-34-23-11-10-19(15-24(23)35-2)28-21-16-26(37-4)25(36-3)14-18(21)12-13-30(28)22-17-27(32)31(29(22)33)20-8-6-5-7-9-20/h5-11,14-16,22,28H,12-13,17H2,1-4H3
• InChIKey: IHGRDDAMHPPGJJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The IUPAC name of 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione (CID 2840973) is 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione.

What is the SMILES notation for 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The canonical SMILES for 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C2CC(=O)N(c3ccccc3)C2=O)cc1OC.

What is the InChIKey of 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

The InChIKey is IHGRDDAMHPPGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-34-23-11-10-19(15-24(23)35-2)28-21-16-26(37-4)25(36-3)14-18(21)12-13-30(28)22-17-27(32)31(29(22)33)20-8-6-5-7-9-20/h5-11,14-16,22,28H,12-13,17H2,1-4H3.

What are the key properties of 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione?

3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 502.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2840973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).