1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea

C26H35Cl2N3O4 — CID 70906028

About 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea (PubChem CID 70906028) has the molecular formula C26H35Cl2N3O4 and a molecular weight of 524.49 g/mol. Its IUPAC name is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
• PubChem CID: 70906028
• Molecular Formula: C26H35Cl2N3O4
• Molecular Weight: 524.49 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
• SMILES: CCCOCCOCCOCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C26H35Cl2N3O4/c1-3-8-33-10-12-35-13-11-34-9-7-29-26(32)30-21-6-4-5-19(14-21)23-17-31(2)18-24-22(23)15-20(27)16-25(24)28/h4-6,14-16,23H,3,7-13,17-18H2,1-2H3,(H2,29,30,32)
• InChIKey: WCANAHCWCJDICA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea?

The IUPAC name of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea (CID 70906028) is 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea.

What is the SMILES notation for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea?

The canonical SMILES for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea is CCCOCCOCCOCCNC(=O)Nc1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea?

The InChIKey is WCANAHCWCJDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4/c1-3-8-33-10-12-35-13-11-34-9-7-29-26(32)30-21-6-4-5-19(14-21)23-17-31(2)18-24-22(23)15-20(27)16-25(24)28/h4-6,14-16,23H,3,7-13,17-18H2,1-2H3,(H2,29,30,32).

What are the key properties of 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea?

1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea has a molecular weight of 524.49 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea is sourced from PubChem (CID 70906028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).