N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide

C24H31IN2O5 — CID 16737928

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide (PubChem CID 16737928) has the molecular formula C24H31IN2O5 and a molecular weight of 554.43 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide
• PubChem CID: 16737928
• Molecular Formula: C24H31IN2O5
• Molecular Weight: 554.43 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1OCCO)CC2
• InChI: InChI=1S/C24H31IN2O5/c1-30-22-13-17-7-10-27(16-18(17)14-23(22)31-2)9-4-3-8-26-24(29)20-15-19(25)5-6-21(20)32-12-11-28/h5-6,13-15,28H,3-4,7-12,16H2,1-2H3,(H,26,29)
• InChIKey: RJUWVFREDKFFIR-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide?

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide (CID 16737928) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide.

What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide?

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1OCCO)CC2.

What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide?

The InChIKey is RJUWVFREDKFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN2O5/c1-30-22-13-17-7-10-27(16-18(17)14-23(22)31-2)9-4-3-8-26-24(29)20-15-19(25)5-6-21(20)32-12-11-28/h5-6,13-15,28H,3-4,7-12,16H2,1-2H3,(H,26,29).

What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide?

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide has a molecular weight of 554.43 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide is sourced from PubChem (CID 16737928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).