1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea

C25H24IN3O3 — CID 4160835

About 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea

1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea (PubChem CID 4160835) has the molecular formula C25H24IN3O3 and a molecular weight of 541.39 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea
• PubChem CID: 4160835
• Molecular Formula: C25H24IN3O3
• Molecular Weight: 541.39 g/mol
• Exact Mass: 541.09
• IUPAC Name: 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea
• SMILES: COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(I)c3)cc1)=NCC2
• InChI: InChI=1S/C25H24IN3O3/c1-31-23-13-17-10-11-27-22(21(17)15-24(23)32-2)12-16-6-8-19(9-7-16)28-25(30)29-20-5-3-4-18(26)14-20/h3-9,13-15H,10-12H2,1-2H3,(H2,28,29,30)
• InChIKey: YYKPSMPVKAJVIE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea?

The IUPAC name of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea (CID 4160835) is 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea.

What is the SMILES notation for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea?

The canonical SMILES for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea is COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(I)c3)cc1)=NCC2.

What is the InChIKey of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea?

The InChIKey is YYKPSMPVKAJVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O3/c1-31-23-13-17-10-11-27-22(21(17)15-24(23)32-2)12-16-6-8-19(9-7-16)28-25(30)29-20-5-3-4-18(26)14-20/h3-9,13-15H,10-12H2,1-2H3,(H2,28,29,30).

What are the key properties of 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea?

1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea has a molecular weight of 541.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenyl]-3-(3-iodophenyl)urea is sourced from PubChem (CID 4160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).